Atomic Coordinate Entry Format Version 3.3
REMARKs 0-5
REMARK 0, 1, 2, 3, 4 and 5 detailed below, are specific for re-refinement, references, resolution, final refinement, PDB File Format version and obsolete statement, respectively.
REMARK 0 (updated), Re-refinement notice
REMARK 0 identifies entries in which a re-refinement has been performed using the data from an existing entry. This remark also describes the PDB code and the journal records for the original data set.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 0 REMARK 0 THIS ENTRY yyyy REFLECTS AN ALTERNATIVE MODELING OF THE REMARK 0 ORIGINAL STRUCTURAL DATA (RxxxxSF or xxxx.MR) DETERMINED BY REMARK 0 AUTHORS OF THE PDB ENTRY xxxx: REMARK 0 REMARK 0 ORIGINAL DATA REFERENCE 1 REMARK 0 PDB ID: XXXX REMARK 0 AUTH AUTHOR INITIALS, AUTHOR LAST NAME REMARK 0 TITL REMARK 0 REF JRNL_NAME VOLUMNE PG YEAR REMARK 0 REFN ISSN # REMARK 0 PMID XXXXXXX REMARK 0 DOI YYYYYYY
Note: In entries where REMARK 0 is included as described above, REMARK 900 will also reflect the reuse of existing experimental data.
REMARK 200 REMARK: AUTHOR USED THE SF(MR) DATA FROM ENTRY xxxx.
NOTE: the rest of REMARKs 200 and 280 are blank, since the re-refinement author did not collect original data.
REMARK 1
REMARK 1 lists important publications related to the structure presented in the entry. These citations are chosen by the depositor. They are listed in reverse-chronological order. Citations are not repeated from the JRNL records. After the first blank record and the REFERENCE sub-record, the sub-record types for REMARK 1 are the same as in the JRNL sub-record types. For details, see the JRNL section.
Record Format and Details
As with all other remarks, the first line is empty and is used as a spacer.
The following tables are used to describe the sub-record types of REMARK 1.
1. REFERENCE
Each reference is preceded by a line indicating the reference number in the entry.
COLUMNS DATA TYPE FIELD DEFINITION
--------------------------------------------------------------------------------
1 - 6 Record name "REMARK"
10 LString(1) "1"
12 - 20 LString(9) "REFERENCE"
22 - 70 Integer refNum Reference number. Starts with 1
and increments by 1.
2. AUTH
AUTH contains the list of authors of the reference.
COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "1" 13 - 16 LString(4) "AUTH" Appears on all continuation records. 17 - 18 Continuation continuation Allows a long list of authors. 20 - 79 List authorList List of the authors.
See JRNL AUTH for details.
3. TITL
TITL specifies the title of the reference.
COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "1" 13 - 16 LString(4) "TITL" Appears on all continuation records. 17 - 18 Continuation continuation Permits long titles. 20 - 79 LString title Title of the article.
See JRNL TITL for details.
4. EDIT
EDIT appears if editors are associated with a non-journal reference.
COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "1" 13 - 16 LString(4) "TITL" Appears on all continuation records. 17 - 18 Continuation continuation Permits long list of editors. 20 - 79 LString editorList List of the editors.
See JRNL EDIT for details.
5. REF
REF is a group of fields which contains the name of the publication.
5a. If it has not been published yet, the REF sub-record type has the form:
COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "1" 13 - 16 LString(3) "REF" 20 - 34 LString(15) "TO BE PUBLISHED"
At the present time, there is no formal mechanism in place for monitoring the subsequent publication of referenced papers. wwPDB relies upon the depositor to provide reference update information since preliminary information can change by the time of actual publication.
5b. If the reference has been published, then the REF sub-record type group contains information about the name of the publication, supplement, report, volume, page, and year, in the appropriate fields.
COLUMNS DATA TYPE FIELD DEFINITION
---------------------------------------------------------------------------------
1 - 6 Record name "REMARK"
10 LString(1) "1"
13 - 16 LString(3) "REF"
17 - 18 Continuation continuation Permits long publication names.
20 - 47 LString pubName Name of the publication including section
or series designation. This is the only
field of this record which may be
continued on successive records.
50 - 51 LString(2) "V." Appears in the first record only, and only
if column 55 is filled in.
52 - 55 String volume Right-justified blank-filled volume
information; appears in the first
sub-record only.
57 - 61 String page First page of the article; appears in the
first sub-record only.
63 - 66 Integer year First record year of publication.
See JRNL REF for details.
6. PUBL
PUBL contains the name of the publisher and place of publication if the reference is to a book or other non-journal publication. If the reference has not yet been published or released, this sub-record is absent.
COLUMNS DATA TYPE FIELD DEFINITION
---------------------------------------------------------------------------------
1 - 6 Record name "REMARK"
10 LString(1) "1"
13 - 16 LString(4) "PUBL"
17 - 18 Continuation continuation Permits long publisher and city
information.
20 - 70 LString pub Name of the publisher and city of
publication.
See JRNL PUBL for details.
7. REFN
REFN is a group of fields which contains encoded references to the citation.
7a. If the citation has not been published, this form of the REFN sub-record type group is used.
COLUMNS DATA TYPE FIELD DEFINITION ------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "1" 13 - 16 LString(4) "REFN"
7b. If the citation has been published, this form of the REFN sub-record type group is used.
COLUMNS DATA TYPE FIELD DEFINITION
--------------------------------------------------------------------------------
1 - 6 Record name "REMARK"
10 LString(1) "1"
13 - 16 LString(4) "REFN"
36 - 39 LString(4) "ISSN" or International Standard Serial Number or
"ESSN" Electronic Standard Serial Number.
41 - 65 LString issn ISSN number.
See JRNL REFN for details.
8. PMID
- PMID lists the PubMed unique accession number of the publication related to the entry.
COLUMNS DATA TYPE FIELD DEFINITION
--------------------------------------------------------------------------------
1 - 6 Record name "JRNL "
13 - 16 LString(4) "PMID"
20 – 79 Integer continuation unique PubMed identifier number assigned
to the publication describing the
experiment. Allows for a long pubmed id
number.
9. DOI
- DOI is the Digital Object Identifier for the related electronic publication (“e-pub”), if applicable.
- Every DOI consists of a publisher prefix, a fore-slash (“/”), and then a suffix which can be any length and may include a combination of numbers and alphabets. For example: 10.1073/PNAS.0712393105
COLUMNS DATA TYPE FIELD DEFINITION
--------------------------------------------------------------------------------
1 - 6 Record name "JRNL "
13 - 16 LString(4) "DOI "
20 – 79 LString continuation Unique DOI assigned to the
Publication describing the experiment.
Allows for a long DOI string.
Verification/Validation/Value Authority Control
wwPDB verifies that this record is correctly formatted.
Relationships to Other Record Types
Citations appearing in REMARK 1 may not appear in JRNL.
Examples
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.N.BREG,J.H.J.VAN OPHEUSDEN,M.J.M.BURGERING, REMARK 1 AUTH 2 R.BOELENS,R.KAPTEIN REMARK 1 TITL STRUCTURE OF ARC REPRESSOR IN SOLUTION: EVIDENCE REMARK 1 TITL 2 FOR A FAMILY OF B-SHEET DNA-BINDING PROTEIN REMARK 1 REF NATURE V. 346 586 1990 REMARK 1 REFN ISSN 0028-0836 REMARK 1 PMID 2377232 REMARK 1 DOI 10.1038/346586a0 REMARK 1 REFERENCE 2 REMARK 1 AUTH J.N.BREG,R.BOELENS,A.V.E.GEORGE,R.KAPTEIN REMARK 1 TITL SEQUENCE-SPECIFIC 1H NMR ASSIGNMENT AND SECONDARY REMARK 1 TITL 2 STRUCTURE OF THE ARC REPRESSOR OF BACTERIOPHAGE REMARK 1 TITL 3 P22 AS DETERMINED BY 2D 1H NMR SPECTROSCOPY REMARK 1 REF BIOCHEMISTRY V. 28 9826 1989 REMARK 1 REFN ISSN 0006-2960 REMARK 1 PMID 2611268 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.MAREK,J.VEVODOVA,I.SMATANOVA,Y.NAGATA, REMARK 1 AUTH 2 L.A.SVENSSON,J.NEWMAN,M.TAKAGI,J.DAMBORSKY REMARK 1 TITL CRYSTAL STRUCTURE OF THE HALOALKANE DEHALOGENASE REMARK 1 TITL 2 FROM SPHINGOMONAS PAUCIMOBILIS UT26 REMARK 1 REF BIOCHEMISTRY V. 39 14082 2000 REMARK 1 REFN ISSN 0006-2960 REMARK 1 PMID 11087355 REMARK 1 DOI 10.1021/bi001539c
Known Problems
See JRNL for a listing of problems associated with references.
REMARK 2
REMARK 2 states the highest resolution, in Angstroms, that was used in building the model. As with all the remarks, the first REMARK 2 record is empty and is used as a spacer.
Record Format and Details
- The second REMARK 2 record has one of two formats. The first is used for diffraction studies, the second for other types of experiments in which resolution is not relevant, e.g., NMR.
- For diffraction experiments:
COLUMNS DATA TYPE FIELD DEFINITION -------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "2" 12 - 22 LString(11) "RESOLUTION." 24 - 30 Real(7.2) resolution Resolution. 32 - 41 LString(10) "ANGSTROMS."
COLUMNS DATA TYPE FIELD DEFINITION -------------------------------------------------------------------------------- 1 - 6 Record name "REMARK" 10 LString(1) "2" 12 - 38 LString(28) "RESOLUTION. NOT APPLICABLE."
Example
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 2 REMARK 2 RESOLUTION. 1.74 ANGSTROMS. REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 2 REMARK 2 RESOLUTION. 7.50 ANGSTROMS.
REMARK 4
Remark 4 indicates the version of the PDB File Format used to generate the file.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 4 REMARK 4 XXXX COMPLIES WITH FORMAT V. N.MM, DD-MMM-YY
XXXX refers to the ID code of the entry.
N.MM refers to the version number. The current version is 3.20.
DD-MMM-YY refers to the release date of that version of the format. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Example
REMARK 4 REMARK 4 1ABC COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 5, Obsolete Statement
This REMARK describes the reason for structure obsolete in case that the structure is incorrect and the author obsoletes the entry without new coordinates.
REMARKs 6 - 99
Overview
REMARKs following the format REMARK 4 consist of free text annotation, pre-defined templates, and token: value pair-styled templates. Presented here are examples of REMARK sections.
Record Format and Details
- As with all other REMARKs, the first line of each REMARK is empty and is used as a spacer.
- REMARKs 6-99 are no longer for use of free text annotation.
REMARK 100
This REMARK indicates PDB process site: RCSB, PDBe, PDBj or BNL. This remark also contains process date and site id code with exception of BNL entries.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY XXXX on DD-MMM-YY. REMARK 100 THE XXXX ID CODE IS vvvvvvvvvv.
XXXX is the process site. VVVVVVVVVV is the site id code. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Examples
REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB on 10-MAR-06. REMARK 100 THE RCSB ID CODE IS RCSB036809. REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE on 13-FEB-07. REMARK 100 THE PDBE ID CODE IS EBI-28843. REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ on 21-MAR-05. REMARK 100 THE RCSB ID CODE IS RCSB026278. REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARKs 200-265
REMARKs in this range present the data collection details for the data which resulted in the refinement statistics of REMARK 3. They provide information on the structure determination experiment, which may have been done by diffraction, NMR or some other technique.
The "NULL" value will be used if the data for a token is not supplied by the depositor.
REMARK 200
REMARK 200 is mandatory if single crystal, fiber, or polycrystalline X-ray diffraction experiments were performed. The format of date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : REMARK 200 TEMPERATURE (KELVIN) : REMARK 200 PH : REMARK 200 NUMBER OF CRYSTALS USED : REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : REMARK 200 RADIATION SOURCE : REMARK 200 BEAMLINE : REMARK 200 X-RAY GENERATOR MODEL : REMARK 200 MONOCHROMATIC OR LAUE (M/L) : REMARK 200 WAVELENGTH OR RANGE (A) : REMARK 200 MONOCHROMATOR : REMARK 200 OPTICS : REMARK 200 REMARK 200 DETECTOR TYPE : REMARK 200 DETECTOR MANUFACTURER : REMARK 200 INTENSITY-INTEGRATION SOFTWARE : REMARK 200 DATA SCALING SOFTWARE : REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : REMARK 200 RESOLUTION RANGE HIGH (A) : REMARK 200 RESOLUTION RANGE LOW (A) : REMARK 200 REJECTION CRITERIA (SIGMA(I)) : REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : REMARK 200 DATA REDUNDANCY : REMARK 200 R MERGE (I): REMARK 200 R SYM (I): REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : REMARK 200 COMPLETENESS FOR SHELL (%) : REMARK 200 DATA REDUNDANCY IN SHELL : REMARK 200 R MERGE FOR SHELL (I): REMARK 200 R SYM FOR SHELL (I): REMARK 200 <I/SIGMA(I)> FOR SHELL : REMARK 200 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: REMARK 200 SOFTWARE USED: REMARK 200 STARTING MODEL: REMARK 200 REMARK 200 REMARK:
Examples
The following example illustrates the how REMARK 200 will be used in cases in which multiple data collections are described. In this example, data items corresponding to different data collection sessions are separated by semi-colons. Multiple data values within a single session (e.g. wavelength) are separated by commas.
REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 17-MAR-02; 17-MAR-02 REMARK 200 TEMPERATURE (KELVIN) : 100; 100 REMARK 200 PH : 8.00 REMARK 200 NUMBER OF CRYSTALS USED : 2 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y; Y REMARK 200 RADIATION SOURCE : APS ; APS REMARK 200 BEAMLINE : 17ID; 17ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M; M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5545; 1.0720, 1.0723, REMARK 200 1.0543 REMARK 200 MONOCHROMATOR : SI (111); SI (111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD; CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210; ADSC REMARK 200 QUANTUM 210 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 29132 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.3 REMARK 200 DATA REDUNDANCY : 19.800 REMARK 200 R MERGE (I): NULL REMARK 200 R SYM (I): 0.07500 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 17.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.97 REMARK 200 COMPLETENESS FOR SHELL (%) : 83.4 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I): NULL REMARK 200 R SYM FOR SHELL (I): 0.65000 REMARK 200 <I/SIGMA(I)> FOR SHELL : 1.500 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; MAD REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD REMARK 200 SOFTWARE USED: SOLVE 2.02 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL
REMARK 205, Fiber Diffraction, Fiber Sample Experiment Details
REMARK 205 is mandatory if data was obtained from a fiber diffraction - non-crystalline sample study
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 205 REMARK 205 THESE COORDINATES WERE GENERATED FROM FIBER DIFFRACTION REMARK 205 DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT CRYST1 REMARK 205 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES OF THESE REMARK 205 RECORDS ARE MEANINGLESS.
REMARKs 210 and 215/217
Remark 210 is mandatory if data was obtained from an NMR experiment.
Template
1 2 3 4 5 6 7 8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE :
REMARK 210 TEMPERATURE (KELVIN) :
REMARK 210 PH :
REMARK 210 IONIC STRENGTH :
REMARK 210 PRESSURE :
REMARK 210 SAMPLE CONTENTS :
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED :
REMARK 210 SPECTROMETER FIELD STRENGTH :
REMARK 210 SPECTROMETER MODEL :
REMARK 210 SPECTROMETER MANUFACTURER :
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED :
REMARK 210 METHOD USED :
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED :
REMARK 210 CONFORMERS, NUMBER SUBMITTED :
REMARK 210 CONFORMERS, SELECTION CRITERIA :
REMARK 210
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE :
REMARK 210
REMARK 210 REMARK:
Example
REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 4.0 MM PHYLLOSEPTIN-2, REMARK 210 TRIFLUOROETHANOL/WATER (60%/ REMARK 210 40%) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H TOCSY, 2D 1H-1H REMARK 210 NOESY, 2D 1H-13C HSQC, 2D 1H- REMARK 210 15N HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 600; 800 REMARK 210 SPECTROMETER MODEL : DMX600; DRX800 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR, NMRPIPE, NMRVIEW REMARK 210 5.0.4, X-PLOR_NIH 2.17.0, REMARK 210 MOLMOL 2K.2, PROCHECK 3.5.4 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL
REMARK 215 is necessary if data was obtained from a solution NMR experiment.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS.
Remark 217 is used in place of REMARK 215 if a Solid State NMR experiment was performed.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 217 REMARK 217 SOLID STATE NMR STUDY REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 217 THESE RECORDS ARE MEANINGLESS.
REMARK 230
REMARK 230 is mandatory if data was obtained from a neutron diffraction study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 230 REMARK 230 EXPERIMENTAL DETAILS REMARK 230 EXPERIMENT TYPE : NEUTRON DIFFRACTION REMARK 230 DATE OF DATA COLLECTION : REMARK 230 TEMPERATURE (KELVIN) : REMARK 230 PH : REMARK 230 NUMBER OF CRYSTALS USED : REMARK 230 REMARK 230 NEUTRON SOURCE : REMARK 230 BEAMLINE : REMARK 230 WAVELENGTH OR RANGE (A) : REMARK 230 MONOCHROMATOR : REMARK 230 OPTICS : REMARK 230 REMARK 230 DETECTOR TYPE : REMARK 230 DETECTOR MANUFACTURER : REMARK 230 INTENSITY-INTEGRATION SOFTWARE : REMARK 230 DATA SCALING SOFTWARE : REMARK 230 REMARK 230 NUMBER OF UNIQUE REFLECTIONS : REMARK 230 RESOLUTION RANGE HIGH (A) : REMARK 230 RESOLUTION RANGE LOW (A) : REMARK 230 REJECTION CRITERIA (SIGMA(I)) : REMARK 230 REMARK 230 OVERALL. REMARK 230 COMPLETENESS FOR RANGE (%) : REMARK 230 DATA REDUNDANCY : REMARK 230 R MERGE (I): REMARK 230 R SYM (I): REMARK 230 <I/SIGMA(I)> FOR THE DATA SET : REMARK 230 REMARK 230 IN THE HIGHEST RESOLUTION SHELL. REMARK 230 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : REMARK 230 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : REMARK 230 COMPLETENESS FOR SHELL (%) : REMARK 230 DATA REDUNDANCY IN SHELL : REMARK 230 R MERGE FOR SHELL (I): REMARK 230 R SYM FOR SHELL (I): REMARK 230 <I/SIGMA(I)> FOR SHELL : REMARK 230 REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE: REMARK 230 SOFTWARE USED : REMARK 230 STARTING MODEL: REMARK 230 REMARK 230 REMARK:
Example
REMARK 230 REMARK 230 EXPERIMENTAL DETAILS REMARK 230 EXPERIMENT TYPE : NEUTRON DIFFRACTION REMARK 230 DATE OF DATA COLLECTION : 05-MAY-03 REMARK 230 TEMPERATURE (KELVIN) : 293.0 REMARK 230 PH : 5.30 REMARK 230 NUMBER OF CRYSTALS USED : 1 REMARK 230 REMARK 230 NEUTRON SOURCE : NULL REMARK 230 BEAMLINE : NULL REMARK 230 WAVELENGTH OR RANGE (A) : 2.88 REMARK 230 MONOCHROMATOR : ELLASTICALLY BENT SILICON REMARK 230 OPTICS : MONOCHROMATOR REMARK 230 REMARK 230 DETECTOR TYPE : NEUTRON IMAGING PLATE REMARK 230 DETECTOR MANUFACTURER : BIX-3 REMARK 230 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 230 DATA SCALING SOFTWARE : SCALEPACK REMARK 230 REMARK 230 NUMBER OF UNIQUE REFLECTIONS : 7001 REMARK 230 RESOLUTION RANGE HIGH (A) : 2.400 REMARK 230 RESOLUTION RANGE LOW (A) : 100.000 REMARK 230 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 230 REMARK 230 OVERALL. REMARK 230 COMPLETENESS FOR RANGE (%) : 92.5 REMARK 230 DATA REDUNDANCY : NULL REMARK 230 R MERGE (I) : 0.14300 REMARK 230 R SYM (I) : NULL REMARK 230 <I/SIGMA(I)> FOR THE DATA SET : NULL REMARK 230 REMARK 230 IN THE HIGHEST RESOLUTION SHELL. REMARK 230 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40 REMARK 230 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.49 REMARK 230 COMPLETENESS FOR SHELL (%) : 82.1 REMARK 230 DATA REDUNDANCY IN SHELL : NULL REMARK 230 R MERGE FOR SHELL (I) : 0.39500 REMARK 230 R SYM FOR SHELL (I) : NULL REMARK 230 <I/SIGMA(I)> FOR SHELL : 2.300 REMARK 230 REMARK 230 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 230 SOFTWARE USED : CNS REMARK 230 STARTING MODEL: PDB ENTRY 1UCR REMARK 230 REMARK 230 REMARK: NULL
REMARK 240
REMARK 240 is mandatory if data was obtained from an electron crystallography study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 240 REMARK 240 EXPERIMENTAL DETAILS REMARK 240 RECONSTRUCTION METHOD : REMARK 240 SAMPLE TYPE : REMARK 240 SPECIMEN TYPE : REMARK 240 DATA ACQUISITION REMARK 240 DATE OF DATA COLLECTION : REMARK 240 TEMPERATURE (KELVIN) : REMARK 240 PH : REMARK 240 NUMBER OF CRYSTALS USED : REMARK 240 MICROSCOPE MODEL : REMARK 240 DETECTOR TYPE : REMARK 240 ACCELERATION VOLTAGE (KV) : REMARK 240 NUMBER OF UNIQUE REFLECTIONS : REMARK 240 RESOLUTION RANGE HIGH (A) : REMARK 240 RESOLUTION RANGE LOW (A) : REMARK 240 DATA SCALING SOFTWARE : REMARK 240 COMPLETENESS FOR RANGE (%) : REMARK 240 DATA REDUNDANCY : REMARK 240 IN THE HIGHEST RESOLUTION SHELL REMARK 240 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : REMARK 240 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : REMARK 240 COMPLETENESS FOR SHELL (%) : REMARK 240 DATA REDUNDANCY IN SHELL : REMARK 240 R MERGE FOR SHELL (I) : REMARK 240 METHOD USED TO DETERMINE THE STRUCTURE: REMARK 240 SOFTWARE USED : REMARK 240 STARTING MODEL :
Example
REMARK 240 REMARK 240 EXPERIMENTAL DETAILS REMARK 240 RECONSTRUCTION METHOD : CRYSTALLOGRAPHY REMARK 240 SAMPLE TYPE : 2D CRYSTAL REMARK 240 SPECIMEN TYPE : VITREOUS ICE (CRYO EM) REMARK 240 DATA ACQUISITION REMARK 240 DATE OF DATA COLLECTION : 01-DEC-03 REMARK 240 TEMPERATURE (KELVIN) : 300.0 REMARK 240 PH : 6.00 REMARK 240 NUMBER OF CRYSTALS USED : 286 REMARK 240 MICROSCOPE MODEL : JEM3000SFF REMARK 240 DETECTOR TYPE : CCD REMARK 240 ACCELERATION VOLTAGE (KV) : 300 REMARK 240 NUMBER OF UNIQUE REFLECTIONS : 22293 REMARK 240 RESOLUTION RANGE HIGH (A) : 1.9 REMARK 240 RESOLUTION RANGE LOW (A) : 20.000 REMARK 240 DATA SCALING SOFTWARE : SOFTWARE REMARK 240 COMPLETENESS FOR RANGE (%) : 80.0 REMARK 240 DATA REDUNDANCY : 5.700 REMARK 240 IN THE HIGHEST RESOLUTION SHELL. REMARK 240 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 REMARK 240 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.0 REMARK 240 COMPLETENESS FOR SHELL (%) : 82.0 REMARK 240 DATA REDUNDANCY IN SHELL : 5.70 REMARK 240 R MERGE FOR SHELL (I) : 0.166 REMARK 240 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REMARK 240 REPLACEMENT REMARK 240 SOFTWARE USED : CNS REMARK 240 STARTING MODEL : PDB ENTRY 1SOR
REMARK 245
REMARK 245 is mandatory if data was obtained from a EM study. The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 245 REMARK 245 EXPERIMENTAL DETAILS REMARK 245 RECONSTRUCTION METHOD : REMARK 245 SPECIMEN TYPE : REMARK 245 REMARK 245 ELECTRON MICROSCOPE SAMPLE REMARK 245 SAMPLE TYPE : REMARK 245 PARTICLE TYPE : REMARK 245 NAME OF SAMPLE : REMARK 245 SAMPLE CONCENTRATION (MG ML-1) : REMARK 245 SAMPLE SUPPORT DETAILS : REMARK 245 SAMPLE VITRIFICATION DETAILS : REMARK 245 SAMPLE BUFFER : REMARK 245 PH : REMARK 245 SAMPLE DETAILS : REMARK 245 REMARK 245 DATA ACQUISITION REMARK 245 DATE OF EXPERIMENT : REMARK 245 NUMBER OF MICROGRAPHS-IMAGES : REMARK 245 TEMPERATURE (KELVIN) : REMARK 245 MICROSCOPE MODEL : REMARK 245 DETECTOR TYPE : REMARK 245 MINIMUM DEFOCUS (NM) : REMARK 245 MAXIMUM DEFOCUS (NM) : REMARK 245 MINIMUM TILT ANGLE (DEGREES) : REMARK 245 MAXIMUM TILT ANGLE (DEGREES) : REMARK 245 NOMINAL CS : REMARK 245 IMAGING MODE : REMARK 245 ELECTRON DOSE (ELECTRONS NM**-2) : REMARK 245 ILLUMINATION MODE : REMARK 245 NOMINAL MAGNIFICATION : REMARK 245 CALIBRATED MAGNIFICATION : REMARK 245 SOURCE : REMARK 245 ACCELERATION VOLTAGE (KV) : REMARK 245 IMAGING DETAILS :
Example
REMARK 245 REMARK 245 EXPERIMENTAL DETAILS REMARK 245 RECONSTRUCTION METHOD : SINGLE PARTICLE REMARK 245 SPECIMEN TYPE : VITREOUS ICE (CRYO EM) REMARK 245 REMARK 245 ELECTRON MICROSCOPE SAMPLE REMARK 245 SAMPLE TYPE : PARTICLE REMARK 245 PARTICLE TYPE : MIXED SYMMETRY REMARK 245 NAME OF SAMPLE : BACTERIOPHAGE T4 REMARK 245 SAMPLE CONCENTRATION (MG ML-1) : 20.00 REMARK 245 SAMPLE SUPPORT DETAILS : NULL REMARK 245 SAMPLE VITRIFICATION DETAILS : NULL REMARK 245 SAMPLE BUFFER : H2O REMARK 245 PH : 7.50 REMARK 245 SAMPLE DETAILS : PHAGE REMARK 245 REMARK 245 DATA ACQUISITION REMARK 245 DATE OF EXPERIMENT : 06-JAN-02 REMARK 245 NUMBER OF MICROGRAPHS-IMAGES : NULL REMARK 245 TEMPERATURE (KELVIN) : 100.00 REMARK 245 MICROSCOPE MODEL : FEI/PHILIPS CM300FEG/T REMARK 245 DETECTOR TYPE : NULL REMARK 245 MINIMUM DEFOCUS (NM) : 500.00 REMARK 245 MAXIMUM DEFOCUS (NM) : 3400.00 REMARK 245 MINIMUM TILT ANGLE (DEGREES) : 0.00 REMARK 245 MAXIMUM TILT ANGLE (DEGREES) : 0.00 REMARK 245 NOMINAL CS : 1.40 REMARK 245 IMAGING MODE : BRIGHT FIELD REMARK 245 ELECTRON DOSE (ELECTRONS NM**-2) : 20.00 REMARK 245 ILLUMINATION MODE : SPOT SCAN REMARK 245 NOMINAL MAGNIFICATION : 45000 REMARK 245 CALIBRATED MAGNIFICATION : 47000 REMARK 245 SOURCE : FIELD EMISSION GUN REMARK 245 ACCELERATION VOLTAGE (KV) : 300
REMARK 247
REMARK 247 is mandatory if data was obtained from an EM study.
Template
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REMARK 247
REMARK 247 ELECTRON MICROSCOPY
REMARK 247 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM
REMARK 247 ELECTRON MICROSCOPY DATA. PROTEIN DATA BANK CONVENTIONS
REMARK 247 REQUIRE THAT CRYST1 AND SCALE RECORDS BE INCLUDED,
REMARK 247 BUT THE VALUES ON THESE RECORDS ARE MEANINGLESS
REMARK 247 EXCEPT FOR THE CALCULATION OF THE STRUCTURE FACTORS
REMARK 250, Other Type of Experiment Details
REMARKs specific to other kinds of studies, not listed above.
REMARK 250 is mandatory if other than X-ray, NMR, neutron, or electron study.
The format of the date in this remark is DD-MMM-YY. DD is the day of the month (a number 01 through 31), MMM is the English 3-letter abbreviation for the month, and YY is the year.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 250 REMARK 250 EXPERIMENTAL DETAILS REMARK 250 EXPERIMENT TYPE : REMARK 250 DATE OF DATA COLLECTION : REMARK 250 REMARK 250 REMARK:
REMARK 265, Solution Scattering Experiment Details
Example
REMARK 265 REMARK 265 EXPERIMENTAL DETAILS REMARK 265 REMARK 265 EXPERIMENT TYPE : SMALL ANGLE X-RAY SCATTERING REMARK 265 DATA ACQUISITION REMARK 265 RADIATION/NEUTRON SOURCE : SRS BEAMLINE 2.1 REMARK 265 SYNCHROTRON (Y/N) : Y REMARK 265 BEAMLINE : 2.1 REMARK 265 BEAMLINE INSTRUMENT : NULL REMARK 265 DETECTOR TYPE : 500-CHANNEL QUADRANT REMARK 265 DETECTOR MANUFACTURER DETAILS : NULL REMARK 265 TEMPERATURE (KELVIN) : 288 REMARK 265 PH : NULL REMARK 265 NUMBER OF TIME FRAMES USED : 10 REMARK 265 PROTEIN CONCENTRATION RANGE (MG/ML) : 0.7 - 14 REMARK 265 SAMPLE BUFFER : TRIS REMARK 265 DATA REDUCTION SOFTWARE : OTOKO REMARK 265 DATA ANALYSIS SOFTWARE : SCTPL5, GNOM REMARK 265 GUINIER MEAN RADIUS OF GYRATION (NM) : 11.1 REMARK 265 SIGMA MEAN RADIUS OF GYRATION : 0.4 REMARK 265 R(XS-1) MEAN CROSS SECTIONAL RADII (NM) : 4.4 REMARK 265 R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : 0.2 REMARK 265 R(XS-2) MEAN CROSS SECTIONAL RADII (NM) : 1.7 REMARK 265 R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : 0.1 REMARK 265 P(R) PROTEIN LENGTH (NM) : 40 REMARK 265 REMARK 265 EXPERIMENT TYPE : SMALL ANGLE NEUTRON SCATTERING REMARK 265 DATA ACQUISITION REMARK 265 RADIATION/NEUTRON SOURCE : ILL REMARK 265 SYNCHROTRON (Y/N) : N REMARK 265 BEAMLINE TYPE : NULL REMARK 265 BEAMLINE INSTRUMENT : D11, D22 REMARK 265 DETECTOR TYPE : AREA REMARK 265 DETECTOR MANUFACTURER DETAILS : NULL REMARK 265 TEMPERATURE (KELVIN) : NULL REMARK 265 PH : NULL REMARK 265 NUMBER OF TIME FRAMES USED : NULL REMARK 265 PROTEIN CONCENTRATION RANGE (MG/ML) : 0.4 - 9.6 REMARK 265 SAMPLE BUFFER : PBS IN 99.9% D2O REMARK 265 DATA REDUCTION SOFTWARE : DETEC, RNILS, SPOLLY REMARK 265 DATA ANALYSIS SOFTWARE : SCTPL5, GNOM REMARK 265 GUINIER MEAN RADIUS OF GYRATION (NM) : 11.3 REMARK 265 SIGMA MEAN RADIUS OF GYRATION : 0.4 REMARK 265 R(XS-1) MEAN CROSS SECTIONAL RADII (NM) : 3.9 REMARK 265 R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : 0.2 REMARK 265 R(XS-2) MEAN CROSS SECTIONAL RADII (NM) : 1.51 REMARK 265 R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : 0.06 REMARK 265 P(R) PROTEIN LENGTH (NM) : 37 - 39 REMARK 265 REMARK 265 DATA ACQUISITION REMARK 265 RADIATION/NEUTRON SOURCE : ISIS REMARK 265 SYNCHROTRON (Y/N) : N REMARK 265 BEAMLINE TYPE : PULSED NEUTRON REMARK 265 BEAMLINE INSTRUMENT : LOQ REMARK 265 DETECTOR TYPE : AREA (TIME-OF-FLIGHT) REMARK 265 TEMPERATURE (KELVIN) : NULL REMARK 265 PH : NULL REMARK 265 NUMBER OF TIME FRAMES USED : NULL REMARK 265 PROTEIN CONCENTRATION RANGE (MG/ML) : 3.7, 6.1 REMARK 265 SAMPLE BUFFER : PBS IN 99.9% D2O REMARK 265 DATA REDUCTION SOFTWARE : COLLETTE REMARK 265 DATA ANALYSIS SOFTWARE : SCTPL5, GNOM REMARK 265 GUINIER MEAN RADIUS OF GYRATION (NM) : 11.7 REMARK 265 SIGMA MEAN RADIUS OF GYRATION : 0.5 REMARK 265 R(XS-1) MEAN CROSS SECTIONAL RADII (NM) : NULL REMARK 265 R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII : NULL REMARK 265 R(XS-2) MEAN CROSS SECTIONAL RADII (NM) : NULL REMARK 265 R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII : NULL REMARK 265 P(R) PROTEIN LENGTH (NM) : 40 REMARK 265 REMARK 265 DATA ANALYSIS AND MODEL FITTING: REMARK 265 METHOD USED TO DETERMINE THE STRUCTURE: CONSTRAINED SCATTERING REMARK 265 FITTING OF HOMOLOGY REMARK 265 MODELS REMARK 265 SOFTWARE USED : INSIGHT II, HOMOLOGY, DISCOVERY, REMARK 265 BIOPOLYMER, DELPHI, SCTPL5, GNOM REMARK 265 SOFTWARE AUTHORS : MSI REMARK 265 STARTING MODEL : PDB CODE 1HFI, 1HCC, 1HFH, 1VCC REMARK 265 REMARK 265 CONFORMERS, NUMBER CALCULATED : 2010 REMARK 265 CONFORMERS, NUMBER SUBMITTED : 4 REMARK 265 CONFORMERS, SELECTION CRITERIA : THE MODELLED SCATTERING REMARK 265 CURVES WERE ASSESSED BY CALCULATION OF THE REMARK 265 RG, RSX-1 AND RXS-2 VALUES IN THE SAME Q RANGES REMARK 265 USED IN THE EXPERIMENTAL GUINIER FITS. MODELS WERE REMARK 265 THEN RANKED USING A GOODNESS-OF-FIT R-FACTOR REMARK 265 DEFINED BY ANALOGY WITH PROTEIN CRYSTALLOGRAPHY REMARK 265 AND BASED ON THE EXPERIMENTAL CURVES IN THE Q RANGE REMARK 265 EXTENDING TO 1.4 NM-1. REMARK 265 REMARK 265 REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 265 REMARK 265 OTHER DETAILS: HOMOLOGY MODELS WERE BUILT FOR REMARK 265 THE 17 SCR DOMAINS AND ENERGY MINIMISATIONS WERE REMARK 265 PERFORMED TO IMPROVE THE CONNECTIVITY IN THE FH MODEL. REMARK 265 TRIANTENNARY COMPLEX-TYPE CARBOHYDRATE STRUCTURES REMARK 265 (MAN3GLCNAC6GAL3FUC3NEUNAC1) WERE ADDED TO EACH OF THE REMARK 265 N-LINKED GLYCOSYLATION SITES. A LIBRARY OF LINKER PEPTIDE REMARK 265 CONFORMATIONS WAS USED IN DOMAIN MODELLING CONSTRAINED REMARK 265 BY THE SOLUTION SCATTERING FITS. MODELLING WITH THE REMARK 265 SCATTERING DATA WAS ALSO CARRIED OUT BY ROTATIONAL REMARK 265 SEARCH METHODS. THE X-RAY AND NEUTRON SCATTERING CURVE REMARK 265 I(Q) WAS CALCULATED ASSUMING A UNIFORM SCATTERING DENSITY REMARK 265 FOR THE SPHERES USING THE DEBYE EQUATION AS ADAPTED TO REMARK 265 SPHERES. X-RAY CURVES WERE CALCULATED FROM THE HYDRATED REMARK 265 SPHERE MODELS WITHOUT CORRECTIONS FOR WAVELENGTH SPREAD OR REMARK 265 BEAM DIVERGENCE, WHILE THESE CORRECTIONS WERE APPLIED FOR REMARK 265 THE NEUTRON CURVES BUT NOW USING UNHYDRATED MODELS.
REMARKs 280-290, Crystallographic Details
REMARK 280, Crystal
REMARK 280 presents information about the crystal. The solvent content and Matthews coefficient are provided for protein and polypeptide crystals. Crystallization conditions are in free text.
REMARK 280 is mandatory for single crystal studies.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: FREE TEXT GOES HERE.
Example
REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 36.85 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.79 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.4M SODIUM ACETATE, REMARK 280 0.1M MES PH 6.5
REMARK 285, CRYST1
REMARK 285 presents information about the unit cell.
Template
1 2 3 4 5 6 7 8 12345678901234567890123456789012345678901234567890123456789012345678901234567890 REMARK 285 REMARK 285 CRYST1 REMARK 285 FREE TEXT GOES HERE.
Example
REMARK 285 REMARK 285 CRYST1 REMARK 285 TEXT TO EXPLAIN UNUSUAL UNIT-CELL DATA: THE DATA WAS REMARK 285 COLLECTED ON TWO-DIMENSIONAL CRYSTALS AND HENCE THE REMARK 285 C-AXIS REPEAT DOES NOT CORRESPOND TO A REAL REPEAT, BUT REMARK 285 INSTEAD REFERS TO THE SAMPLING THAT IS USED TO DESCRIBE REMARK 285 THE CONTINUOUS TRANSFORM. THE C VALUE OF 100.9 IS REMARK 285 THEREFORE THE VALUE WHICH SHOULD BE USED IN REMARK 285 INTERPRETING THE MEANING OF THE L INDEX.
REMARK 290
REMARK 290 is mandatory for crystalline studies. The REMARK is automatically generated.
Example
Example
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REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 1/2-X,-Y,1/2+Z
REMARK 290 3555 -X,1/2+Y,1/2-Z
REMARK 290 4555 1/2+X,1/2-Y,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 36.30027
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 59.50256
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 46.45545
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 59.50256
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 36.30027
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 46.45545
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
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