Header list of 225d.pdb file
Complete list - 9 202 Bytes
HEADER DNA 12-JUL-95 225D
TITLE A TETRAMERIC DNA STRUCTURE WITH PROTONATED CYTOSINE:CYTOSINE BASE
TITLE 2 PAIRS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*TP*CP*CP*CP*CP*C)-3');
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
KEYWDS DNA, INTERCALATED CYTOSINE TETRAD
EXPDTA SOLUTION NMR
AUTHOR K.GEHRING,J.L.LEROY,M.GUERON
REVDAT 4 09-MAR-22 225D 1 REMARK
REVDAT 3 24-FEB-09 225D 1 VERSN
REVDAT 2 01-APR-03 225D 1 JRNL
REVDAT 1 15-OCT-95 225D 0
JRNL AUTH K.GEHRING,J.L.LEROY,M.GUERON
JRNL TITL A TETRAMERIC DNA STRUCTURE WITH PROTONATED CYTOSINE.CYTOSINE
JRNL TITL 2 BASE PAIRS.
JRNL REF NATURE V. 363 561 1993
JRNL REFN ISSN 0028-0836
JRNL PMID 8389423
JRNL DOI 10.1038/363561A0
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE CALCULATION: MOLECULAR
REMARK 3 DYNAMICS AND ENERGY MINIMIZATION USING X-PLOR CONSTRAINTS (PER
REMARK 3 STRAND): TOTAL 70 DISTANCE CONSTRAINTS (ABOUT 12/NUCLEOTIDE) 43
REMARK 3 FROM INTRANUCLEOTIDE NOES 6 FROM SEQUENTIAL INTERNUCLEOTIDE NOES
REMARK 3 21 FROM NON-SEQUENTIAL INTERNUCLEOTIDE NOES 15 FROM HYDROGEN
REMARK 3 BONDS DIHEDRAL ANGLE CONSTRAINTS 10 BACKBONE AND SUGAR RING
REMARK 3 TORSION ANGLES CONSTRAINTS TO MAKE CYTOSINE BASE PAIRS PLANAR 4-
REMARK 3 FOLD SYMMETRY CONSTRAINTS (AS 3 SETS OF PAIRWISE NON-
REMARK 3 CRYSTALLOGRAPHIC SYMMETRY CONSTRAINTS)
REMARK 4
REMARK 4 225D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000177600.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4.3
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : MOLECULAR DYNAMICS, ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: DATA COLLECTION PARAMETERS: FREQUENCY: 600 MHZ FOR 1H, 242
REMARK 210 MHZ FOR 31P SAMPLE TUBE: 5 MM, 7.5 MILLIMOLAR STRAND, PH 4.3, 25
REMARK 210 C SPECTRA FOR ASSIGNMENTS: HOMONUCLEAR PROTON 2D, 1H-31P TOCSY;
REMARK 210 SPECTRA FOR CONSTRAINTS: NOESY, DQF-COSY, 1H-31P COSY
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 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 DT A 1 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT A 1 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC A 6 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DT B 1 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT B 1 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DC B 2 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DC B 3 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC B 6 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DT C 1 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT C 1 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DC C 2 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 DC C 3 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC C 6 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT D 1 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT D 1 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 DC D 2 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DC D 3 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC D 6 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 DT A 1 0.07 SIDE CHAIN
REMARK 500 DT B 1 0.07 SIDE CHAIN
REMARK 500 DT C 1 0.07 SIDE CHAIN
REMARK 500 DT D 1 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 225D A 1 6 PDB 225D 225D 1 6
DBREF 225D B 1 6 PDB 225D 225D 1 6
DBREF 225D C 1 6 PDB 225D 225D 1 6
DBREF 225D D 1 6 PDB 225D 225D 1 6
SEQRES 1 A 6 DT DC DC DC DC DC
SEQRES 1 B 6 DT DC DC DC DC DC
SEQRES 1 C 6 DT DC DC DC DC DC
SEQRES 1 D 6 DT DC DC DC DC DC
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
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 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
Complete list - 9 202 Bytes