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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
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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
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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
52
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Refinement using Electron Microscopy
Template/Example
REMARK 3
REMARK 3 REFINEMENT
REMARK 3 SOFTWARE PACKAGES : SIMPLEX, PYPFT, EMFIT, O, XPLOR
REMARK 3 RECONSTRUCTION SCHEMA : ICOSAHEDRAL
REMARK 3
REMARK 3 EM MAP-MODEL FITTING AND REFINEMENT
REMARK 3 PDB ENTRY : PDB ID 1HX6
REMARK 3 REFINEMENT SPACE : RECIPROCAL
REMARK 3 REFINEMENT PROTOCOL : RIGID BODY REFINEMENT
REMARK 3 REFINEMENT TARGET : R-FACTOR
REMARK 3 OVERALL ANISOTROPIC B VALUE : NULL
REMARK 3
REMARK 3 FITTING PROCEDURE : THE CRYSTAL STRUCTURE OF THE MAJOR COAT
REMARK 3 PROTEIN P3 (PDB FILE 1HX6) WAS PLACED INTO THE CRYO-EM
REMARK 3 DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY
REMARK 3 POSITIONED INTO THE CRYO-EM DENSITY CORRESPONDING TO
REMARK 3 POSITIONS OF THE FOUR INDEPENDENT TRIMERS IN THE
REMARK 3 ICOSAHEDRAL ASYMMETRIC UNIT. THESE POSITIONS WERE THEN
REMARK 3 REFINED BY RIGID BODY REFINEMENT IN RECIPROCAL SPACE WITH
REMARK 3 THE PROGRAM XPLOR.
REMARK 3 QUALITY OF THE FIT R-FACTOR= 0.339, CROSS-CORRELATI0N
REMARK 3 COEFFICIENT 0.915, ATOMS OUTSIDE DENSITY PER ICOSAHEDRAL
REMARK 3 ASYMMETRIC UNIT 527 (1.5%),ATOM CLASHES PER ICOSAHEDRAL
REMARK 3 ASYMMETRIC UNIT 115 (0.3%)
REMARK 3
REMARK 3 EM IMAGE RECONSTRUCTION STATISTICS
REMARK 3 NOMINAL PIXEL SIZE (ANGSTROMS) : 3.68
REMARK 3 ACTUAL PIXEL SIZE (ANGSTROMS) : 3.44
REMARK 3 EFFECTIVE RESOLUTION (ANGSTROMS) : 14.0
REMARK 3 NUMBER OF PARTICLES : 1800
REMARK 3 CTF CORRECTION METHOD : NULL
REMARK 3
REMARK 3 EM RECONSTRUCTION MAGNIFICATION CALIBRATION: THE PIXEL
REMARK 3 SIZE OF THE CRYO-EM MAP WAS OBTAINED USING THE X-RAY
REMARK 3 STRUCTURE OF THE P3 TRIMER AS A REFERENCE. AFTER AN INITIAL
REMARK 3 FITTING USING THE NOMINAL PIXEL SIZE, THE P3 TRIMERS IN THE
REMARK 3 ICOSAHEDRAL ASYMMETRIC UNIT WERE GRADUALLY TRANSLATED TOWARDS
REMARK 3 THE CENTER OF THE PARTICLE UNTIL THE CRYSTALLOGRAPHIC R-FACTOR
REMARK 3 WAS MINIMISED.
REMARK 3
REMARK 3 OTHER DETAILS: THE ORIENTATIONS WERE REFINED BY THE CROSS
REMARK 3 COMMON LINES LINES METHOD (SIMPLEX) AND THE POLAR FOURIER
REMARK 3 TRANSFORM METHOD. MODEL-BASED, POLAR-FOURIER-TRANSFORM
REMARK 3 (FULLER ET AL. 1996, J.STRUC.BIOL. 116, 48-55; BAKER AND
REMARK 3 CHENG, 1996, J.STRUC.BIOL. 116, 120-130) MODEL-BASED CROSS
REMARK 3 COMMON LINES SEARCH AND REFINEMENT (CROWTHER ET AL. 1970,
REMARK 3 NATURE (LONDON) 226, 421-425; FULLER ET AL. 1996,
REMARK 3 J.STRUC.BIOL. 116, 48-55;FERLENGHI ET AL. 1998, J.MOL.BIOL.
VB.NET PDF - Annotate PDF with WPF PDF Viewer for VB.NET Text box. Click to add a text box to specific location on PDF page. Line color and fill can be set in properties. Copyright © <2000-2016> by <RasterEdge.com>.
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PDB File Format v. 3.2
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REMARK 3 283, 71-81). THE EFFECTIVE RESOLUTION OF THE FINAL
REMARK 3 RECONSTRUCTED DENSITY WAS DETERMINED TO BE AT LEAST 25
REMARK 3 ANGSTROMS, AS MEASURED BY RANDOMLY SPLITTING THE PARTICLES
REMARK 3 INTO TWO SETS AND CALCULATING THE FOURIER SHELL CORRELATION
REMARK 3 OBTAINED FROM SEPARATE RECONSTRUCTIONS (HARAUZ AND VAN HEEL
REMARK 3 1986, OPTIK 73, 146-156). THE EIGENVALUE SPECTRUM GAVE AN
REMARK 3 INDICATION OF THE RANDOMNESS OF THE DATA THAT WAS INCLUDED
REMARK 3 IN THE RECONSTRUCTION. THE COMPLETENESS OF THE DATA WAS
REMARK 3 VERIFIED IN THAT ALL EIGENVALUES EXCEEDED 100. THE COORDINATES
REMARK 3 ARE IN THE P, Q, R FRAME IN ANGSTROM UNITS AND CORRESPOND
REMARK 3 TO ICOSAHEDRAL SYMMETRY AXES. THE ORIGIN IS CHOSEN AT THE
REMARK 3 CENTER OF THE VIRUS WITH P, Q AND R ALONG MUTUALLY
REMARK 3 PERPENDICULAR TWO-FOLD AXES OF THE ICOSAHEDRON. THEY SHOULD
REMARK 3 REMAIN IN THAT FRAME FOR THE EASE OF THE USER IN CREATING
REMARK 3 THE BIOLOGICALLY SIGNIFICANT VIRAL COMPLEX PARTICLE USING
REMARK 3 THE 60 ICOSAHEDRAL SYMMETRY OPERATORS. RESIDUES NOT VISIBLE
REMARK 3 IN THE ORIGINAL CRYSTAL STRUCTURES ARE NOT INCLUDED IN THE
REMARK 3 CRYO-EM STRUCTURE MODEL.
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PDB File Format v. 3.2
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Example for Solution Scattering
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : INSIGHTII 98
REMARK 3 AUTHORS :
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 188
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 0
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE INFORMATION FOR THE HIS402
REMARK 3 ALLOTYPE IS LISTED FIRST IN REMARK 265; THE INFORMATION FOR
REMARK 3 THE TYR402 ALLOTYPE IS LISTED SECOND. THE COORDINATES CONTAIN
REMARK 3 ONLY CA ATOMS.
Non-diffraction studies
Until standard refinement remarks are adopted for non-diffraction studies, refinement
details will appear in REMARK 3 formatted in free text, beginning on the sixth line
of the remark.
Template
1 2 3 4 5 6 7 8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM :
REMARK 3 AUTHORS :
REMARK 3
REMARK 3 FREE TEXT
Example
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNSSOLVE 1.1, X-PLOR 2.11.2, PROCHECK NMR 3.51,
REMARK 3 MOLPROBITY 3.01, QUEEN 1.1, PSVS 1.3
REMARK 3 AUTHORS : BRUNGER, ET. AL. (CNSSOLVE), CLORE ET. AL. (X-
REMARK 3 PLOR), LASKOWSKI, MACARTHUR (PROCHECK NMR),
REMARK 3 LOVELL, RICHARDSON ET. AL. (MOLPROBITY),
REMARK 3 NABUURS, VUISTER (QUEEN), BHATTACHARYA,
REMARK 3 MONTELIONE (PSVS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NOESY ASSIGNMENT MADE WITH ITERATIVE
REMARK 3 METHOD USING CNS, HYPER (DIHEDRAL) AND DYANA FOLLOWED BY NIH-
REMARK 3 XPLOR FOR SIMMULATED ANNEALING MD. CONVERGED STRUCTURES WERE
21
PDB File Format v. 3.2
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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.
REMARK 4 (updated), Format
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
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REMARKs 5 - 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 5-99 are no longer for use of free text annotation.
REMARK 100 (updated), Deposition or Processing Site
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.
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REMARKs 200-265, Experimental Details
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 (updated), X-ray Diffraction Experimental Details
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) :
51
PDB File Format v. 3.2
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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
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