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REMARK 10 PREVIOUS STRUCTURE DETERMINATION (OKUYAMA 1981) OF THIS
REMARK 10 PEPTIDE.
REMARK 11
REMARK 11 FOR EACH CHAIN, RESIDUE NUMBERING CORRESPONDS TO THE ENTIRE
REMARK 11 MOLECULE RATHER THAN THE SHORTER ASYMMETRIC UNIT.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : OCT-1991
REMARK 200 TEMPERATURE (KELVIN) : 259.0
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : NULL
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.542
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CAD4 DIFFRACTOMETER
REMARK 200 DETECTOR MANUFACTURER : ENRAF-NONIUS
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOLEN
REMARK 200 DATA SCALING SOFTWARE : NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 1136
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.97
REMARK 200 RESOLUTION RANGE LOW (A) : INFINITY
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5
REMARK 200 DATA REDUNDANCY : NULL
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.97
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.2
REMARK 200 COMPLETENESS FOR SHELL (%) : 98.
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR
REMARK 200 REPLACEMENT
REMARK 200 SOFTWARE USED: LALS
REMARK 200 STARTING MODEL: IDEALIZED SEVEN-FOLD TRIPLE-HELIX
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): NULL
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PEPTIDE WAS CRYSTALLIZED FROM
REMARK 280 4.0 MG/ML PEPTIDE IN 10% ACETIC ACID, 0.1% SODIUM AZIDE,
REMARK 280 AND 3.0% PEG400.
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 13.40986
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 10.09000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 13.14510
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 10.09000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 13.40986
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 13.14510
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 THIS ENTRY IS RELATED TO PDB ENTRY 1A3J.
DBREF 1A3I A 1 9 PDB 1A3I 1A3I 1 9
DBREF 1A3I B 31 36 PDB 1A3I 1A3I 31 36
DBREF 1A3I C 61 66 PDB 1A3I 1A3I 61 66
SEQRES 1 A 9 PRO PRO GLY PRO PRO GLY PRO PRO GLY
SEQRES 1 B 6 PRO PRO GLY PRO PRO GLY
SEQRES 1 C 6 PRO PRO GLY PRO PRO GLY
HET ACY 401 4
HET ACY 402 4
HETNAM ACY ACETIC ACID
FORMUL 4 ACY 2(C2 H4 O2)
FORMUL 5 HOH *37(H2 O1)
LINK N PRO C 61 C GLY A 9 1556
LINK N PRO A 1 C GLY B 36 1556
LINK N PRO B 31 C GLY C 66 1556
CRYST1 26.820 26.290 20.180 90.00 90.00 90.00 P 21 21 21 4
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.037286 0.000000 0.000000 0.00000
SCALE2 0.000000 0.038037 0.000000 0.00000
SCALE3 0.000000 0.000000 0.049554 0.00000
TVECT 1 0.00000 0.00000 20.18000
ATOM 1 N PRO A 1 8.316 21.206 21.530 1.00 17.44 N
ATOM 2 CA PRO A 1 7.608 20.729 20.336 1.00 17.44 C
ATOM 3 C PRO A 1 8.487 20.707 19.092 1.00 17.44 C
ATOM 4 O PRO A 1 9.466 21.457 19.005 1.00 17.44 O
ATOM 5 CB PRO A 1 6.460 21.723 20.211 1.00 22.26 C
ATOM 6 CG PRO A 1 7.110 23.002 20.661 1.00 22.26 C
ATOM 7 CD PRO A 1 7.873 22.569 21.889 1.00 22.26 C
ATOM 8 N PRO A 2 8.177 19.849 18.107 1.00 13.49 N
ATOM 9 CA PRO A 2 9.057 19.896 16.936 1.00 13.49 C
ATOM 10 C PRO A 2 9.087 21.308 16.377 1.00 13.49 C
ATOM 11 O PRO A 2 8.318 22.186 16.816 1.00 13.49 O
ATOM 12 CB PRO A 2 8.426 18.899 15.970 1.00 18.26 C
ATOM 13 CG PRO A 2 7.776 17.914 16.886 1.00 18.26 C
ATOM 14 CD PRO A 2 7.166 18.797 17.954 1.00 18.26 C
ATOM 15 N GLY A 3 9.981 21.517 15.426 1.00 12.07 N
ATOM 16 CA GLY A 3 10.060 22.799 14.777 1.00 12.07 C
ATOM 17 C GLY A 3 9.119 22.720 13.589 1.00 12.07 C
ATOM 18 O GLY A 3 8.531 21.655 13.334 1.00 12.07 O
ATOM 19 N PRO A 4 8.954 23.832 12.847 1.00 14.22 N
ATOM 20 CA PRO A 4 8.095 23.907 11.675 1.00 14.22 C
ATOM 21 C PRO A 4 8.733 23.310 10.437 1.00 14.22 C
ATOM 22 O PRO A 4 9.963 23.078 10.402 1.00 14.22 O
ATOM 23 CB PRO A 4 7.863 25.403 11.527 1.00 8.61 C
ATOM 24 CG PRO A 4 9.218 25.934 11.895 1.00 8.61 C
ATOM 25 CD PRO A 4 9.530 25.158 13.143 1.00 8.61 C
ATOM 26 N PRO A 5 7.918 23.027 9.412 1.00 14.03 N
ATOM 27 CA PRO A 5 8.416 22.493 8.135 1.00 14.03 C
ATOM 28 C PRO A 5 9.621 23.306 7.672 1.00 14.03 C
ATOM 29 O PRO A 5 9.876 24.379 8.181 1.00 14.03 O
ATOM 30 CB PRO A 5 7.229 22.641 7.193 1.00 10.90 C
ATOM 31 CG PRO A 5 6.082 22.382 8.123 1.00 10.90 C
ATOM 32 CD PRO A 5 6.452 23.069 9.415 1.00 10.90 C
ATOM 33 N GLY A 6 10.369 22.765 6.725 1.00 10.80 N
ATOM 34 CA GLY A 6 11.517 23.464 6.204 1.00 10.80 C
ATOM 35 C GLY A 6 11.139 24.138 4.928 1.00 10.80 C
ATOM 36 O GLY A 6 10.028 23.948 4.418 1.00 10.80 O
ATOM 37 N PRO A 7 12.050 24.922 4.355 1.00 11.55 N
ATOM 38 CA PRO A 7 11.797 25.641 3.111 1.00 11.55 C
ATOM 39 C PRO A 7 11.484 24.709 1.970 1.00 11.55 C
ATOM 40 O PRO A 7 11.783 23.500 2.038 1.00 11.55 O
ATOM 41 CB PRO A 7 13.091 26.440 2.901 1.00 10.61 C
ATOM 42 CG PRO A 7 14.119 25.540 3.516 1.00 10.61 C
ATOM 43 CD PRO A 7 13.456 25.102 4.796 1.00 10.61 C
ATOM 44 N PRO A 8 10.853 25.225 0.900 1.00 14.31 N
ATOM 45 CA PRO A 8 10.571 24.322 -0.220 1.00 14.31 C
ATOM 46 C PRO A 8 11.897 23.973 -0.901 1.00 14.31 C
ATOM 47 O PRO A 8 12.973 24.425 -0.473 1.00 14.31 O
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