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 format of this remark changes with the evolution of refinement software. Selected representative templates or examples are provided here.
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
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 TWINNING INFORMATION. REMARK 3 FRACTION: 0.2950 REMARK 3 OPERATOR: -H,-K,L 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
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
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
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:
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
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
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
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.
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
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.