Atomic Coordinate Entry Format Version 3.2
REMARK 3
Overview
REMARK 3 presents information on refinement program(s) used and related statistics. For non-diffraction studies, REMARK 3 is used to describe any refinement done, but its format is mostly free text.
Details
- The value "NULL" is given when there is no data available for a particular token.
- If more than one refinement package was used, they may be named in "OTHER REFINEMENT REMARKS". However, REMARK 3 statistics are given for the final refinement run.
- Entries which were refined using Refmac program, B VALUE TYPE may appear in REMARK 3 for "LIKELY RESIDUAL" or "UNVERIFIED" for entries which likely contain residual B value in ATOM record or cannot be verified.
The format of this remark changes with the evolution of refinement software. Selected representative templates or examples are provided here.
- Refinement using X-PLOR
- Refinement using CNS
- Refinement using CNX
- Refinement using REFMAC
- Refinement using NUCLSQ
- Refinement using SHELXL
- Refinement using TNT/BUSTER
- Refinement using PHENIX
- Refinement using BUSTER-TNT
- Example for Solution Scattering
- Non-diffraction studies
Refinement using X-PLOR
Template/example
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.47 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 34.50 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 28372 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.174 REMARK 3 FREE R VALUE : 0.244 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : 2819 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 5711 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 132 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 31.94 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 27.18 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.24 REMARK 3 ESD FROM SIGMAA (A) : 0.25 REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.006 REMARK 3 BOND ANGLES (DEGREES) : 1.18 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 27.95 REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : GROUPED ISOTROPIC B-FACTORS, 2 B- REMARK 3 VALUES/RESIDUE REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Refinement using CNS
Template/example
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.2 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.87 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.0 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 89190.68 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 91.1 REMARK 3 NUMBER OF REFLECTIONS : 32745 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.203 REMARK 3 FREE R VALUE : 0.237 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.0 REMARK 3 FREE R VALUE TEST SET COUNT : 1633 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.006 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.00 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.13 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 0 REMARK 3 BIN R VALUE (WORKING SET) : 0.237 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 2172 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 127 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 11.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 25.20 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.38000 REMARK 3 B22 (A**2) : 2.38000 REMARK 3 B33 (A**2) : -4.76000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.22 REMARK 3 ESD FROM SIGMAA (A) : 0.07 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.26 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.18 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.006 REMARK 3 BOND ANGLES (DEGREES) : 1.30 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 24.30 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.82 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.45 REMARK 3 BSOL : 64.83 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 3 : ION.PARAM REMARK 3 PARAMETER FILE 4 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : WATER.TOP REMARK 3 TOPOLOGY FILE 3 : ION.TOP REMARK 3 TOPOLOGY FILE 4 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED
Refinement using CNX
Template/example
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNX REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1000.000 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 94.0 REMARK 3 NUMBER OF REFLECTIONS : 20693 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING + TEST SET) : NULL REMARK 3 R VALUE (WORKING SET) : 0.219 REMARK 3 FREE R VALUE : 0.319 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.500 REMARK 3 FREE R VALUE TEST SET COUNT : 1643 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 20693 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7895 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 276 REMARK 3 SOLVENT ATOMS : 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 43.13 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -6.46200 REMARK 3 B22 (A**2) : 0.93900 REMARK 3 B33 (A**2) : 5.52300 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.010 REMARK 3 BOND ANGLES (DEGREES) : 1.85 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : 1.284 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.239 ; 2.000 REMARK 3 SIDE-CHAIN BOND (A**2) : 1.709 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE (A**2) : 2.698 ; 2.500 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : NULL REMARK 3 KSOL : NULL REMARK 3 BSOL : NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : DNA-RNA_REP.PARAM REMARK 3 PARAMETER FILE 3 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 4 : N1234.XPRM REMARK 3 PARAMETER FILE 5 : LIG12AB.XPRM REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : DNA-RNA.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : ION.TOP REMARK 3 TOPOLOGY FILE 5 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Refinement using REFMAC
Template/example 1
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.3.0017 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 3 NUMBER OF REFLECTIONS : 41377 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.228 REMARK 3 R VALUE (WORKING SET) : 0.225 REMARK 3 FREE R VALUE : 0.283 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.200 REMARK 3 FREE R VALUE TEST SET COUNT : 2256 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.20 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2978 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.65 REMARK 3 BIN R VALUE (WORKING SET) : 0.2840 REMARK 3 BIN FREE R VALUE SET COUNT : 161 REMARK 3 BIN FREE R VALUE : 0.3680 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 2043 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 12 REMARK 3 SOLVENT ATOMS : 88 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : 41.60 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 27.81 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 4.03000 REMARK 3 B22 (A**2) : -3.59000 REMARK 3 B33 (A**2) : -0.44000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : -0.05000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.345 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.256 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.236 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 17.897 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.948 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.922 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 6752 ; 0.012 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 4487 ; 0.002 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9197 ; 1.419 ; 1.960 REMARK 3 BOND ANGLES OTHERS (DEGREES): 10983 ; 0.883 ; 3.004 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 856 ; 6.794 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 254 ;35.063 ;24.724 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1071 ;16.530 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 18 ;20.218 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1031 ; 0.082 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 7482 ; 0.005 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 1286 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 1064 ; 0.196 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 4210 ; 0.199 ; 0.200 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 3041 ; 0.179 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): 3676 ; 0.087 ; 0.200 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 245 ; 0.159 ; 0.200 REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 7 ; 0.185 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): 30 ; 0.167 ; 0.200 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 5 ; 0.189 ; 0.200 REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 5474 ; 0.659 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1741 ; 0.125 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 6943 ; 0.782 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2998 ; 1.339 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2254 ; 1.913 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : 5 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : L A REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 1 L 107 6 REMARK 3 1 A 1 A 107 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 1 (A): 1461 ; 0.25 ; 5.00 REMARK 3 LOOSE THERMAL 1 (A**2): 1461 ; 0.73 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : L A REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 108 L 211 6 REMARK 3 1 A 108 A 211 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 2 (A): 1359 ; 0.23 ; 5.00 REMARK 3 LOOSE THERMAL 2 (A**2): 1359 ; 1.29 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 3 REMARK 3 CHAIN NAMES : H B REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 1 H 113 6 REMARK 3 1 B 1 B 113 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 3 (A): 1547 ; 0.11 ; 5.00 REMARK 3 LOOSE THERMAL 3 (A**2): 1547 ; 1.00 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 4 REMARK 3 CHAIN NAMES : H B REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 114 H 126 6 REMARK 3 1 B 114 B 126 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 4 (A): 155 ; 0.38 ; 5.00 REMARK 3 LOOSE THERMAL 4 (A**2): 155 ; 1.95 ; 10.00 REMARK 3 REMARK 3 NCS GROUP NUMBER : 5 REMARK 3 CHAIN NAMES : H B REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 136 H 227 6 REMARK 3 1 B 136 B 227 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 5 (A): 973 ; 0.23 ; 5.00 REMARK 3 LOOSE THERMAL 5 (A**2): 973 ; 0.82 ; 10.00 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1 A 221 REMARK 3 ORIGIN FOR THE GROUP (A): 38.5186 9.2498 17.0299 REMARK 3 T TENSOR REMARK 3 T11: 0.2639 T22: 0.1856 REMARK 3 T33: 0.0412 T12: 0.0129 REMARK 3 T13: -0.0229 T23: 0.0075 REMARK 3 L TENSOR REMARK 3 L11: 1.2476 L22: 18.8186 REMARK 3 L33: 0.7358 L12: -0.9182 REMARK 3 L13: -0.4633 L23: -2.8572 REMARK 3 S TENSOR REMARK 3 S11: -0.1230 S12: -0.1350 S13: 0.1070 REMARK 3 S21: 0.1833 S22: 0.1989 S23: -0.0673 REMARK 3 S31: 0.2988 S32: 0.3017 S33: -0.0759 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 1 B 227 REMARK 3 ORIGIN FOR THE GROUP (A): 18.6717 -2.2091 -2.3508 REMARK 3 T TENSOR REMARK 3 T11: 0.3169 T22: 0.0830 REMARK 3 T33: 0.0521 T12: 0.0175 REMARK 3 T13: -0.0382 T23: 0.0060 REMARK 3 L TENSOR REMARK 3 L11: 2.8160 L22: 1.2951 REMARK 3 L33: 2.1804 L12: 0.8548 REMARK 3 L13: -2.1037 L23: -1.0227 REMARK 3 S TENSOR REMARK 3 S11: 0.1656 S12: 0.1951 S13: 0.1602 REMARK 3 S21: -0.3132 S22: 0.0276 S23: 0.3597 REMARK 3 S31: -0.0658 S32: -0.1993 S33: -0.1933 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : H 1 H 227 REMARK 3 ORIGIN FOR THE GROUP (A): 17.9538 -1.3383 43.2238 REMARK 3 T TENSOR REMARK 3 T11: 0.3108 T22: 0.1076 REMARK 3 T33: 0.0689 T12: -0.0386 REMARK 3 T13: 0.0466 T23: 0.0367 REMARK 3 L TENSOR REMARK 3 L11: 0.7004 L22: 1.2871 REMARK 3 L33: 2.0590 L12: -0.2673 REMARK 3 L13: 1.1558 L23: -0.0172 REMARK 3 S TENSOR REMARK 3 S11: 0.0754 S12: -0.1826 S13: -0.0304 REMARK 3 S21: 0.2142 S22: 0.1332 S23: 0.2512 REMARK 3 S31: 0.1977 S32: -0.2560 S33: -0.2086 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 1 L 221 REMARK 3 ORIGIN FOR THE GROUP (A): 36.2584 -4.5702 24.8879 REMARK 3 T TENSOR REMARK 3 T11: 0.2779 T22: 0.1946 REMARK 3 T33: 0.0079 T12: 0.0203 REMARK 3 T13: -0.0113 T23: 0.0538 REMARK 3 L TENSOR REMARK 3 L11: 2.9390 L22: 17.8781 REMARK 3 L33: 6.7012 L12: 4.8729 REMARK 3 L13: 1.9743 L23: 1.1500 REMARK 3 S TENSOR REMARK 3 S11: -0.0794 S12: 0.0598 S13: 0.3426 REMARK 3 S21: 0.2222 S22: 0.0581 S23: 0.7020 REMARK 3 S31: 0.0016 S32: 0.1934 S33: 0.0213 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE REMARK 3 RIDING POSITIONS
Template/example 2
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0057 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.27 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 102082 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.179 REMARK 3 R VALUE (WORKING SET) : 0.179 REMARK 3 FREE R VALUE : 0.193 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 5384 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.40 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.44 REMARK 3 REFLECTION IN BIN (WORKING SET) : 7804 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 103.34 REMARK 3 BIN R VALUE (WORKING SET) : 0.3830 REMARK 3 BIN FREE R VALUE SET COUNT : 404 REMARK 3 BIN FREE R VALUE : 0.3790 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1043 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 65 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 14.92 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -7.82000 REMARK 3 B22 (A**2) : -6.91000 REMARK 3 B33 (A**2) : 14.73000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 7.83000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.013 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.012 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.037 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.010 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.969 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.965 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 4192 ; 0.012 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 2871 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5694 ; 1.405 ; 1.992 REMARK 3 BOND ANGLES OTHERS (DEGREES): 7056 ; 0.928 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 558 ; 5.807 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 172 ;35.581 ;23.953 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 773 ;12.566 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 29 ;12.738 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 659 ; 0.087 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4650 ; 0.006 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 817 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 2610 ; 0.801 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1080 ; 0.208 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 4200 ; 1.425 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1582 ; 2.325 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1470 ; 3.654 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : 1 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : A B C D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 A 3 A 300 6 REMARK 3 1 B 3 B 300 6 REMARK 3 1 C 3 C 300 6 REMARK 3 1 D 3 D 300 6 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 LOOSE POSITIONAL 1 A (A): 1265 ; 0.730 ; 5.000 REMARK 3 LOOSE POSITIONAL 1 B (A): 1265 ; 0.550 ; 5.000 REMARK 3 LOOSE POSITIONAL 1 C (A): 1265 ; 0.670 ; 5.000 REMARK 3 LOOSE POSITIONAL 1 D (A): 1265 ; 0.640 ; 5.000 REMARK 3 LOOSE THERMAL 1 A (A**2): 1265 ; 5.080 ;10.000 REMARK 3 LOOSE THERMAL 1 B (A**2): 1265 ; 2.980 ;10.000 REMARK 3 LOOSE THERMAL 1 C (A**2): 1265 ; 4.360 ;10.000 REMARK 3 LOOSE THERMAL 1 D (A**2): 1265 ; 3.660 ;10.000 REMARK 3 REMARK 3 TWIN DETAILS REMARK 3 NUMBER OF TWIN DOMAINS : 2 REMARK 3 TWIN DOMAIN : 1 REMARK 3 TWIN OPERATOR : H,K,L REMARK 3 TWIN FRACTION : 0.867 REMARK 3 TWIN DOMAIN : 2 REMARK 3 TWIN OPERATOR : L,-K,H REMARK 3 TWIN FRACTION : 0.133 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 0 A 300 REMARK 3 ORIGIN FOR THE GROUP (A): 18.1228 50.5084 22.0082 REMARK 3 T TENSOR REMARK 3 T11: -0.1434 T22: -0.0225 REMARK 3 T33: -0.0349 T12: -0.0039 REMARK 3 T13: -0.0011 T23: -0.0142 REMARK 3 L TENSOR REMARK 3 L11: 0.2499 L22: 2.6544 REMARK 3 L33: 3.1537 L12: -0.0787 REMARK 3 L13: -0.1230 L23: -0.1410 REMARK 3 S TENSOR REMARK 3 S11: -0.0939 S12: -0.0135 S13: 0.0635 REMARK 3 S21: 0.4552 S22: 0.0720 S23: 0.3304 REMARK 3 S31: -0.0916 S32: -0.2462 S33: 0.0219 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 2 B 300 REMARK 3 ORIGIN FOR THE GROUP (A): 26.3124 33.3641 14.1724 REMARK 3 T TENSOR REMARK 3 T11: 0.0332 T22: -0.0920 REMARK 3 T33: -0.0634 T12: -0.0201 REMARK 3 T13: 0.0037 T23: 0.0130 REMARK 3 L TENSOR REMARK 3 L11: 0.8985 L22: 2.2480 REMARK 3 L33: 0.4623 L12: -1.0984 REMARK 3 L13: -0.0114 L23: 0.6608 REMARK 3 S TENSOR REMARK 3 S11: -0.0856 S12: -0.0481 S13: -0.1305 REMARK 3 S21: 0.2230 S22: 0.0179 S23: 0.0879 REMARK 3 S31: 0.1878 S32: 0.0617 S33: 0.0677 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 3 C 300 REMARK 3 ORIGIN FOR THE GROUP (A): 31.0030 33.2958 50.0967 REMARK 3 T TENSOR REMARK 3 T11: -0.1785 T22: -0.0337 REMARK 3 T33: -0.0199 T12: 0.0202 REMARK 3 T13: -0.0342 T23: -0.0065 REMARK 3 L TENSOR REMARK 3 L11: 1.1097 L22: 4.1071 REMARK 3 L33: 2.4647 L12: 0.0878 REMARK 3 L13: 0.3839 L23: 0.9425 REMARK 3 S TENSOR REMARK 3 S11: -0.0357 S12: 0.1026 S13: -0.1055 REMARK 3 S21: -0.2843 S22: 0.0934 S23: 0.3463 REMARK 3 S31: 0.4808 S32: -0.0374 S33: -0.0577 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : D 2 D 300 REMARK 3 ORIGIN FOR THE GROUP (A): 36.9044 51.7770 58.1371 REMARK 3 T TENSOR REMARK 3 T11: 0.0198 T22: -0.0873 REMARK 3 T33: -0.0907 T12: -0.0053 REMARK 3 T13: 0.0045 T23: 0.0206 REMARK 3 L TENSOR REMARK 3 L11: 0.6326 L22: 2.2127 REMARK 3 L33: 1.0826 L12: 0.2556 REMARK 3 L13: 0.1927 L23: 0.6195 REMARK 3 S TENSOR REMARK 3 S11: -0.0674 S12: 0.0446 S13: 0.0174 REMARK 3 S21: -0.1848 S22: 0.0310 S23: 0.0198 REMARK 3 S31: -0.2108 S32: 0.0752 S33: 0.0364 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE REMARK 3 RIDING POSITIONS
Refinement using NUCLSQ
Template
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NUCLSQ REMARK 3 AUTHORS : WESTHOF,DUMAS,MORAS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : REMARK 3 DATA CUTOFF (SIGMA(F)) : REMARK 3 COMPLETENESS FOR RANGE (%) : REMARK 3 NUMBER OF REFLECTIONS : REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : REMARK 3 FREE R VALUE TEST SET SELECTION : REMARK 3 R VALUE (WORKING + TEST SET) : REMARK 3 R VALUE (WORKING SET) : REMARK 3 FREE R VALUE : REMARK 3 FREE R VALUE TEST SET SIZE (%) : REMARK 3 FREE R VALUE TEST SET COUNT : REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : REMARK 3 FREE R VALUE (NO CUTOFF) : REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : REMARK 3 NUCLEIC ACID ATOMS : REMARK 3 HETEROGEN ATOMS : REMARK 3 SOLVENT ATOMS : REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : REMARK 3 MEAN B VALUE (OVERALL, A**2) : REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : REMARK 3 B22 (A**2) : REMARK 3 B33 (A**2) : REMARK 3 B12 (A**2) : REMARK 3 B13 (A**2) : REMARK 3 B23 (A**2) : REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : REMARK 3 ESD FROM SIGMAA (A) : REMARK 3 LOW RESOLUTION CUTOFF (A) : REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BOND DISTANCE (A) : ; REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE (A) : ; REMARK 3 PHOSPHATE BONDS DISTANCE (A) : ; REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A) : ; REMARK 3 REMARK 3 PLANE RESTRAINT (A) : ; REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : ; REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION CONTACT (A) : ; REMARK 3 MULTIPLE TORSION CONTACT (A) : ; REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 SUGAR-BASE BONDS (A**2) : ; REMARK 3 SUGAR-BASE ANGLES (A**2) : ; REMARK 3 PHOSPHATE BONDS (A**2) : ; REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A**2) : ; REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS:
Refinement using SHELXL
Template
REMARK 3 REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.15 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 CROSS-VALIDATION METHOD : FREE R REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.116 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.116 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.145 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 4279 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 85756 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.010 REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.010 REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.136 REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 3859 REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 77074 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1439 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 288 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : 1638.00 REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : 1406.00 REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : 7 REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : 15553 REMARK 3 NUMBER OF RESTRAINTS : 19134 REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : 0.015 REMARK 3 ANGLE DISTANCES (A) : 0.030 REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.000 REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.030 REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.086 REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : 0.095 REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : 0.032 REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : 0.005 REMARK 3 SIMILAR ADP COMPONENTS (A**2) : 0.048 REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : 0.107 REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-228 REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Refinement using TNT/BUSTER
Template/example 1
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : TNT REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.6 REMARK 3 NUMBER OF REFLECTIONS : 80952 REMARK 3 REMARK 3 USING DATA ABOVE SIGMA CUTOFF. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.160 REMARK 3 R VALUE (WORKING SET) : 0.158 REMARK 3 FREE R VALUE : 0.215 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : 6164 REMARK 3 REMARK 3 USING ALL DATA, NO SIGMA CUTOFF. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.1600 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 80952 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 5555 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 69 REMARK 3 SOLVENT ATOMS : 681 REMARK 3 REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT REMARK 3 BOND LENGTHS (A) : NULL ; NULL ; NULL REMARK 3 BOND ANGLES (DEGREES) : NULL ; NULL ; NULL REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL REMARK 3 REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : NULL REMARK 3 KSOL : NULL REMARK 3 BSOL : NULL REMARK 3 REMARK 3 RESTRAINT LIBRARIES. REMARK 3 STEREOCHEMISTRY : ENGH & HUBER REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Template/example 2
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : BUSTER-TNT 2.1.1 REMARK 3 AUTHORS : BLANC,ROVERSI,VONRHEIN,BRICOGNE,TRONRUD, REMARK 3 : TEN EYCK,MATTHEWS REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 34.65 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.4 REMARK 3 NUMBER OF REFLECTIONS : 53863 REMARK 3 REMARK 3 USING DATA ABOVE SIGMA CUTOFF. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.182 REMARK 3 R VALUE (WORKING SET) : 0.180 REMARK 3 FREE R VALUE : 0.218 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 2691 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 9 REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75 REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 1.86 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.43 REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 7826 REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2400 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 7447 REMARK 3 BIN R VALUE (WORKING SET) : 0.2376 REMARK 3 BIN FREE R VALUE : 0.2873 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 4.84 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 379 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 3944 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 44 REMARK 3 SOLVENT ATOMS : 257 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 26.46 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 28.30 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.83777 REMARK 3 B22 (A**2) : 6.21317 REMARK 3 B33 (A**2) : -7.05095 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : -7.10165 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : NULL REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES RMS WEIGHT COUNT REMARK 3 BOND LENGTHS (A) : 0.011 ; 2.000 ; 4060 REMARK 3 BOND ANGLES (DEGREES) : 1.186 ; 2.000 ; 5477 REMARK 3 TORSION ANGLES (DEGREES) : 16.973 ; 0.000 ; 827 REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL REMARK 3 TRIGONAL CARBON PLANES (A) : 0.012 ; 2.000 ; 101 REMARK 3 GENERAL PLANES (A) : 0.018 ; 5.000 ; 608 REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : 1.634 ; 20.000; 4060 REMARK 3 NON-BONDED CONTACTS (A) : 0.044 ; 5.000 ; 34 REMARK 3 REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Refinement using PHENIX
Template/example 1
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.99 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.07 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.7 REMARK 3 NUMBER OF REFLECTIONS : 242645 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.293 REMARK 3 R VALUE (WORKING SET) : 0.291 REMARK 3 FREE R VALUE : 0.335 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.980 REMARK 3 FREE R VALUE TEST SET COUNT : 12081 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 40.0700 - 9.2600 0.98 8197 419 0.1970 0.2050 REMARK 3 2 9.2600 - 7.3700 0.98 7994 409 0.1560 0.1990 REMARK 3 3 7.3700 - 6.4400 0.99 7965 413 0.2060 0.2470 REMARK 3 4 6.4400 - 5.8500 0.99 7924 426 0.2330 0.2740 REMARK 3 5 5.8500 - 5.4300 0.98 7833 444 0.2550 0.3160 REMARK 3 6 5.4300 - 5.1200 0.98 7811 408 0.2530 0.3110 REMARK 3 7 5.1200 - 4.8600 0.97 7819 387 0.2550 0.3210 REMARK 3 8 4.8600 - 4.6500 0.97 7693 423 0.2690 0.3260 REMARK 3 9 4.6500 - 4.4700 0.97 7737 394 0.2790 0.2920 REMARK 3 10 4.4700 - 4.3200 0.97 7691 403 0.2690 0.3280 REMARK 3 11 4.3200 - 4.1800 0.97 7731 402 0.2560 0.3040 REMARK 3 12 4.1800 - 4.0600 0.98 7760 407 0.2610 0.3170 REMARK 3 13 4.0600 - 3.9500 0.97 7685 398 0.2710 0.3070 REMARK 3 14 3.9500 - 3.8600 0.98 7758 403 0.2970 0.3650 REMARK 3 15 3.8600 - 3.7700 0.98 7713 431 0.2890 0.3260 REMARK 3 16 3.7700 - 3.6900 0.98 7737 386 0.2870 0.3520 REMARK 3 17 3.6900 - 3.6200 0.98 7719 410 0.2910 0.3230 REMARK 3 18 3.6200 - 3.5500 0.98 7683 426 0.2770 0.3200 REMARK 3 19 3.5500 - 3.4800 0.98 7756 375 0.2950 0.3480 REMARK 3 20 3.4800 - 3.4300 0.98 7720 414 0.3110 0.3780 REMARK 3 21 3.4300 - 3.3700 0.98 7742 372 0.3200 0.3760 REMARK 3 22 3.3700 - 3.3200 0.98 7667 411 0.3440 0.4360 REMARK 3 23 3.3200 - 3.2700 0.98 7700 414 0.3410 0.3840 REMARK 3 24 3.2700 - 3.2200 0.97 7667 411 0.3350 0.3870 REMARK 3 25 3.2200 - 3.1800 0.97 7541 419 0.3400 0.3790 REMARK 3 26 3.1800 - 3.1400 0.96 7637 402 0.3460 0.4220 REMARK 3 27 3.1400 - 3.1000 0.96 7613 381 0.3580 0.3940 REMARK 3 28 3.1000 - 3.0600 0.96 7538 427 0.3790 0.4290 REMARK 3 29 3.0600 - 3.0300 0.95 7440 376 0.3760 0.4350 REMARK 3 30 3.0300 - 2.9900 0.77 6093 290 0.3950 0.4490 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.30 REMARK 3 B_SOL : 56.99 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.510 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 36.180 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 50.24 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 62.67 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -12.34000 REMARK 3 B22 (A**2) : -11.49000 REMARK 3 B33 (A**2) : 23.84000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: 0.2950 REMARK 3 OPERATOR: -H,-K,L REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.059 59703 REMARK 3 ANGLE : 3.995 80640 REMARK 3 CHIRALITY : 0.243 9800 REMARK 3 PLANARITY : 0.013 10535 REMARK 3 DIHEDRAL : 24.960 22449 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN A REMARK 3 ORIGIN FOR THE GROUP (A): 34.3280 -44.3362 -33.2464 REMARK 3 T TENSOR REMARK 3 T11: -0.3752 T22: -0.2836 REMARK 3 T33: -0.1972 T12: -0.0686 REMARK 3 T13: 0.0888 T23: -0.1454 REMARK 3 L TENSOR REMARK 3 L11: -0.0328 L22: -0.0264 REMARK 3 L33: -0.0458 L12: -0.0047 REMARK 3 L13: 0.0289 L23: -0.0435 REMARK 3 S TENSOR REMARK 3 S11: -0.0220 S12: 0.7030 S13: 0.0888 REMARK 3 S21: -0.7542 S22: -0.0140 S23: -0.0265 REMARK 3 S31: -0.2584 S32: 0.0315 S33: 0.0000 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN B REMARK 3 ORIGIN FOR THE GROUP (A): 45.1940 -82.3594 -33.3841 REMARK 3 T TENSOR REMARK 3 T11: -0.0302 T22: -0.0378 REMARK 3 T33: -0.0668 T12: -0.0642 REMARK 3 T13: 0.1450 T23: -0.0811 REMARK 3 L TENSOR REMARK 3 L11: 0.0154 L22: 0.0032 REMARK 3 L33: -0.0145 L12: 0.0014 REMARK 3 L13: 0.0441 L23: 0.0209 REMARK 3 S TENSOR REMARK 3 S11: -0.0023 S12: 0.6259 S13: 0.1176 REMARK 3 S21: -0.6677 S22: -0.0510 S23: 0.0868 REMARK 3 S31: -0.1498 S32: -0.2360 S33: 0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN C REMARK 3 ORIGIN FOR THE GROUP (A): 81.9697 -97.2090 -33.4842 REMARK 3 T TENSOR REMARK 3 T11: -0.2480 T22: -0.3700 REMARK 3 T33: -0.1970 T12: 0.0271 REMARK 3 T13: 0.0948 T23: 0.1261 REMARK 3 L TENSOR REMARK 3 L11: -0.0431 L22: -0.0280 REMARK 3 L33: -0.0440 L12: 0.0175 REMARK 3 L13: 0.0465 L23: 0.0381 REMARK 3 S TENSOR REMARK 3 S11: -0.0226 S12: 0.7182 S13: -0.0052 REMARK 3 S21: -0.7057 S22: -0.0069 S23: 0.1273 REMARK 3 S31: 0.0400 S32: -0.2722 S33: 0.0000 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN D REMARK 3 ORIGIN FOR THE GROUP (A): 116.5141 -77.7951 -33.2613 REMARK 3 T TENSOR REMARK 3 T11: -0.3864 T22: -0.1961 REMARK 3 T33: -0.1626 T12: 0.0163 REMARK 3 T13: 0.0020 T23: 0.1413 REMARK 3 L TENSOR REMARK 3 L11: -0.0288 L22: -0.0282 REMARK 3 L33: -0.0395 L12: 0.0063 REMARK 3 L13: -0.0122 L23: 0.0401 REMARK 3 S TENSOR REMARK 3 S11: -0.0178 S12: 0.6303 S13: -0.0642 REMARK 3 S21: -0.7512 S22: -0.0110 S23: 0.0796 REMARK 3 S31: 0.1866 S32: -0.1247 S33: 0.0000 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 3 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN B AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.214 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN C AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.214 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN D AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.186 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN E AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.213 REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN F AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.226 REMARK 3 NCS OPERATOR : 6 REMARK 3 REFERENCE SELECTION: CHAIN A AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN G AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.214 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN I AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.224 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN J AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.231 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN K AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.203 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN L AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.215 REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN M AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.239 REMARK 3 NCS OPERATOR : 6 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 2:525 ) REMARK 3 SELECTION : CHAIN N AND (RESSEQ 2:525 ) REMARK 3 ATOM PAIRS NUMBER : 3856 REMARK 3 RMSD : 0.227 REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN P AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.207 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN Q AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.211 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN R AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.196 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN S AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.200 REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN T AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.214 REMARK 3 NCS OPERATOR : 6 REMARK 3 REFERENCE SELECTION: CHAIN O AND (RESSEQ 1:97 ) REMARK 3 SELECTION : CHAIN U AND (RESSEQ 1:97 ) REMARK 3 ATOM PAIRS NUMBER : 728 REMARK 3 RMSD : 0.205 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Template/example 2 (Xray/Neutron hybrid)
REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 X-RAY DATA. REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.56 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.330 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.8 REMARK 3 NUMBER OF REFLECTIONS : 31524 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.132 REMARK 3 R VALUE (WORKING SET) : 0.129 REMARK 3 FREE R VALUE : 0.166 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.360 REMARK 3 FREE R VALUE TEST SET COUNT : 2952 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 33.5691 - 4.8295 0.99 1424 130 14.0900 17.9800 REMARK 3 2 4.8295 - 3.8351 1.00 1420 125 10.3500 11.3600 REMARK 3 3 3.8351 - 3.3508 1.00 1378 129 10.5000 12.4600 REMARK 3 4 3.3508 - 3.0447 1.00 1413 122 11.7500 13.7300 REMARK 3 5 3.0447 - 2.8265 1.00 1385 138 11.9800 16.9100 REMARK 3 6 2.8265 - 2.6600 1.00 1384 131 12.7800 16.5000 REMARK 3 7 2.6600 - 2.5268 1.00 1351 162 12.1800 17.9600 REMARK 3 8 2.5268 - 2.4168 1.00 1394 137 12.3800 15.7200 REMARK 3 9 2.4168 - 2.3238 1.00 1381 130 12.3100 15.4300 REMARK 3 10 2.3238 - 2.2437 1.00 1385 142 12.5900 17.5500 REMARK 3 11 2.2437 - 2.1735 1.00 1368 123 12.0600 18.7300 REMARK 3 12 2.1735 - 2.1114 1.00 1377 143 11.8600 15.5300 REMARK 3 13 2.1114 - 2.0558 1.00 1337 171 11.3000 16.9600 REMARK 3 14 2.0558 - 2.0057 1.00 1353 143 11.9200 15.9400 REMARK 3 15 2.0057 - 1.9601 0.99 1386 144 12.2000 16.0500 REMARK 3 16 1.9601 - 1.9184 1.00 1340 136 12.9800 19.2100 REMARK 3 17 1.9184 - 1.8800 1.00 1380 142 13.7700 21.1700 REMARK 3 18 1.8800 - 1.8445 1.00 1371 141 14.1400 18.2000 REMARK 3 19 1.8445 - 1.8116 1.00 1344 172 15.5900 22.0300 REMARK 3 20 1.8116 - 1.7809 0.99 1321 158 16.7800 22.1500 REMARK 3 21 1.7809 - 1.7522 0.79 1080 133 20.5300 25.6900 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.35 REMARK 3 B_SOL : 29.39 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.190 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.390 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 17.52 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 5.33780 REMARK 3 B22 (A**2) : 5.45600 REMARK 3 B33 (A**2) : 4.24070 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.43090 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : NULL NULL REMARK 3 ANGLE : NULL NULL REMARK 3 CHIRALITY : NULL NULL REMARK 3 PLANARITY : NULL NULL REMARK 3 DIHEDRAL : NULL NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 3 REMARK 3 NEUTRON DATA. REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.19 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.11 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.530 REMARK 3 COMPLETENESS FOR RANGE (%) : 72.8 REMARK 3 NUMBER OF REFLECTIONS : 11884 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.260 REMARK 3 R VALUE (WORKING SET) : 0.257 REMARK 3 FREE R VALUE : 0.291 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 8.350 REMARK 3 FREE R VALUE TEST SET COUNT : 992 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 40.1164 - 4.1959 0.93 2018 176 19.7800 20.5900 REMARK 3 2 4.1959 - 3.3309 0.89 1915 175 21.1000 25.3500 REMARK 3 3 3.3309 - 2.9100 0.78 1669 152 25.7100 30.8200 REMARK 3 4 2.9100 - 2.6440 0.70 1475 141 26.7100 30.7500 REMARK 3 5 2.6440 - 2.4545 0.64 1350 133 28.7700 33.5100 REMARK 3 6 2.4545 - 2.3098 0.60 1269 117 30.9500 33.6400 REMARK 3 7 2.3098 - 2.1942 0.56 1196 98 32.3200 36.3200 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.53 REMARK 3 B_SOL : 82.90 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.450 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.920 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.70340 REMARK 3 B22 (A**2) : -6.62540 REMARK 3 B33 (A**2) : -7.07190 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : -1.25130 REMARK 3 B23 (A**2) : -0.00000 REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.018 5216 REMARK 3 ANGLE : 1.759 9458 REMARK 3 CHIRALITY : 0.160 392 REMARK 3 PLANARITY : 0.011 779 REMARK 3 DIHEDRAL : 25.100 1363 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL
Refinement using BUSTER-TNT
Template/Example
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : BUSTER-TNT 2.7.0
REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK 3 : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK;
REMARK 3 : MATTHEWS,TEN EYCK,TRONRUD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.85
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.10
REMARK 3 NUMBER OF REFLECTIONS : 26306
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.1816
REMARK 3 R VALUE (WORKING SET) : 0.1750
REMARK 3 FREE R VALUE : 0.2442
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.64
REMARK 3 FREE R VALUE TEST SET COUNT : 2536
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 13
REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 3.12
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.10
REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 2852
REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2262
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 2544
REMARK 3 BIN R VALUE (WORKING SET) : 0.2148
REMARK 3 BIN FREE R VALUE : 0.3255
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 10.80
REMARK 3 BIN FREE R VALUE TEST SET COUNT : 308
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 7507
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 0
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 71.99
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 45.07
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.1789
REMARK 3 B22 (A**2) : 0.1789
REMARK 3 B33 (A**2) : -0.3578
REMARK 3 B12 (A**2) : 0.0000
REMARK 3 B13 (A**2) : 0.0000
REMARK 3 B23 (A**2) : 0.0000
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.280
REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : 0.354
REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.216
REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.304
REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : 0.209
REMARK 3
REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : NULL
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : NULL
REMARK 3
REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK 3 TERM COUNT WEIGHT FUNCTION.
REMARK 3 BOND LENGTHS : 7680 ; 2.00 ; HARMONIC
REMARK 3 BOND ANGLES : 10408 ; 2.00 ; HARMONIC
REMARK 3 TORSION ANGLES : 1732 ; 2.00 ; SINUSOIDAL
REMARK 3 TRIGONAL CARBON PLANES : 198 ; 2.00 ; HARMONIC
REMARK 3 GENERAL PLANES : 1079 ; 5.00 ; HARMONIC
REMARK 3 ISOTROPIC THERMAL FACTORS : 7680 ; 20.00 ; HARMONIC
REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL
REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL
REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL
REMARK 3 CHIRAL IMPROPER TORSION : 990 ; 5.00 ; SEMIHARMONIC
REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL
REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL
REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL
REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL
REMARK 3 IDEAL-DIST CONTACT TERM : 9135 ; 4.00 ; SEMIHARMONIC
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.012
REMARK 3 BOND ANGLES (DEGREES) : 1.06
REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 4.34
REMARK 3 OTHER TORSION ANGLES (DEGREES) : 26.08
REMARK 3
REMARK 3 TLS DETAILS.
REMARK 3 NUMBER OF TLS GROUPS : 3
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (alphanumerical text here, { or | not allowed)
REMARK 3 ORIGIN FOR THE GROUP (A): 77.0443 19.4729 -5.2350
REMARK 3 T TENSOR
REMARK 3 T11: 0.0000 T22: 0.0000
REMARK 3 T33: 0.0000 T12: 0.0000
REMARK 3 T13: 0.0000 T23: 0.0000
REMARK 3 L TENSOR
REMARK 3 L11: 0.1106 L22: 1.0233
REMARK 3 L33: 0.6541 L12: -0.4855
REMARK 3 L13: 0.0884 L23: -0.7511
REMARK 3 S TENSOR
REMARK 3 S11: -0.0061 S12: -0.0010 S13: 0.0041
REMARK 3 S21: 0.0098 S22: 0.0044 S23: -0.0029
REMARK 3 S31: -0.0016 S32: 0.0018 S33: 0.0017
...
REMARK 3 OTHER REFINEMENT REMARKS: A MET-INHIBITION PROTOCOL WAS USED FOR
REMARK 3 SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE
REMARK 3 OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO
REMARK 3 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET
REMARK 3 INCORPORATION.
REMARK 3 IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT
REMARK 3 CCP4 ATOM TYPE IN LIBRARY=CSS PQA. NUMBER OF ATOMS WITH PROPER
REMARK 3 CCP4 ATOM TYPE=9.
REMARK 3 NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=34. NUMBER TREATED BY
REMARK 3 BAD NON-BONDED CONTACTS=1.
Example for Solution Scattering
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : INSIGHT II 98.0 REMARK 3 AUTHORS : MSI REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 1213 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 0 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: DISCOVER WAS USED FOR ENERGY REMARK 3 MINIMISATION
Non-diffraction studies
Until standard refinement remarks are adopted for non-diffraction
studies, refinement
details will appear in REMARK 3 formatted in free text, beginning on the
sixth line
of the remark.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REMARK 3 AUTHORS : REMARK 3 REMARK 3 FREE TEXT
Example
REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNSSOLVE 1.1, X-PLOR 2.11.2, PROCHECK NMR 3.51, REMARK 3 MOLPROBITY 3.01, QUEEN 1.1, PSVS 1.3 REMARK 3 AUTHORS : BRUNGER, ET. AL. (CNSSOLVE), CLORE ET. AL. (X- REMARK 3 PLOR), LASKOWSKI, MACARTHUR (PROCHECK NMR), REMARK 3 LOVELL, RICHARDSON ET. AL. (MOLPROBITY), REMARK 3 NABUURS, VUISTER (QUEEN), BHATTACHARYA, REMARK 3 MONTELIONE (PSVS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NOESY ASSIGNMENT MADE WITH ITERATIVE REMARK 3 METHOD USING CNS, HYPER (DIHEDRAL) AND DYANA FOLLOWED BY NIH- REMARK 3 XPLOR FOR SIMMULATED ANNEALING MD. CONVERGED STRUCTURES WERE REMARK 3 FURTHER MINIMIZED USING CNS IN EXPLICIT H2O SHELL (NILGES REMARK 3 PROTOCOL). FULL LENGTH SEQUENCE WAS CARRIED THROUGH THE REMARK 3 REFINEMENT PROTOCOL. COORDINATES FROM DISORDERED REGIONS, REMARK 3 INCLUDING HEXHIS TAG, WERE NOT REPORTED. STRUCTURE IS BASED ON REMARK 3 439 CONSTRAINTS (216 LONG RANGE), 43 DIHEDRAL AND 20 H-BOND.
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