Header list of 1naj.pdb file
Complete list - 23 20 Bytes
HEADER DNA 27-NOV-02 1NAJ
TITLE HIGH RESOLUTION NMR STRUCTURE OF DNA DODECAMER DETERMINED IN AQUEOUS
TITLE 2 DILUTE LIQUID CRYSTALLINE PHASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DICKERSON DODECAMER, DNA
EXPDTA SOLUTION NMR
NUMMDL 5
AUTHOR Z.WU,F.DELAGLIO,N.TJANDRA,V.ZHURKIN,A.BAX
REVDAT 3 23-FEB-22 1NAJ 1 REMARK
REVDAT 2 24-FEB-09 1NAJ 1 VERSN
REVDAT 1 08-JUL-03 1NAJ 0
JRNL AUTH Z.WU,F.DELAGLIO,N.TJANDRA,V.B.ZHURKIN,A.BAX
JRNL TITL OVERALL STRUCTURE AND SUGAR DYNAMICS OF A DNA DODECAMER FROM
JRNL TITL 2 HOMO- AND HETERONUCLEAR DIPOLAR COUPLINGS AND (31)P CHEMICAL
JRNL TITL 3 SHIFT ANISOTROPY.
JRNL REF J.BIOMOL.NMR V. 26 297 2003
JRNL REFN ISSN 0925-2738
JRNL PMID 12815257
JRNL DOI 10.1023/A:1024047103398
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 1.7 REV 1999.039.11.31, X-PLOR 3.841
REMARK 3 AUTHORS : DELAGLIO, FRANK (NMRPIPE), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURE IS BASED ON A TOTAL OF 162 NOE, 32 HYDROGEN BOND,
REMARK 3 AND 24 DIHEDRAL RESTRAINTS; AS WELL AS 262 CH AND 16 NH ONE-BOND
REMARK 3 DIPOLAR COUPLING RESTRAINTS, 200 APPROXIMATE PROTON-PROTON DIPOLAR
REMARK 3 COUPLINGS, 300 QUANTITATIVE PROTON-PROTON DIPOLAR RESTRAINTS, 22
REMARK 3 31P-1H
REMARK 3 DIPOLAR COUPLINGS, AND 22 31P CHEMICAL SHIFT ANISOTROPY RESTRAINTS.
REMARK 3
REMARK 3 THE COORDINATE OF THE ALIGNMENT TENSOR IS DEFINED BY MOLECULE 500
REMARK 3 AND 501.
REMARK 4
REMARK 4 1NAJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-DEC-02.
REMARK 100 THE DEPOSITION ID IS D_1000017718.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 40MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.5 MM UNLABELED DUPLEX DNA,
REMARK 210 40MM SODIUM PHOSPHATE, PH 7.0;
REMARK 210 0.5 MM U-13C/15N DUPLEX DNA,
REMARK 210 40MM SODIUM PHOSPHATE, PH 7.0
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : H-31P-HSQC, HP-CTNOESY-DIF,
REMARK 210 COSY; COSY,2D NOESY,13C-HSQC-J-MODULATED,13C-HSQC-F1-COUPLED,
REMARK 210 15N-HSQC-F1-COUPLED
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR VERSION 2.4 AND 2.6,
REMARK 210 COSYVIEW
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 5
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 3
REMARK 210
REMARK 210 REMARK: NULL
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 H21 DG A 2 O2 DC B 23 1.56
REMARK 500 O2 DC A 11 H21 DG B 14 1.57
REMARK 500
REMARK 500 REMARK: NULL
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 1 DC A 1 C4' - C3' - C2' ANGL. DEV. = 6.3 DEGREES
REMARK 500 1 DG A 2 C4' - C3' - C2' ANGL. DEV. = 5.7 DEGREES
REMARK 500 1 DC A 3 C4' - C3' - C2' ANGL. DEV. = 6.6 DEGREES
REMARK 500 1 DA A 6 C4' - C3' - C2' ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DT A 7 C4' - C3' - C2' ANGL. DEV. = 6.0 DEGREES
REMARK 500 1 DT A 7 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DT A 8 C4' - C3' - C2' ANGL. DEV. = 6.5 DEGREES
REMARK 500 1 DC A 9 C4' - C3' - C2' ANGL. DEV. = 6.2 DEGREES
REMARK 500 1 DC A 11 C4' - C3' - C2' ANGL. DEV. = 6.6 DEGREES
REMARK 500 1 DG A 12 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DC B 13 C4' - C3' - C2' ANGL. DEV. = 7.2 DEGREES
REMARK 500 1 DG B 14 C4' - C3' - C2' ANGL. DEV. = 5.6 DEGREES
REMARK 500 1 DC B 15 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DG B 16 C4' - C3' - C2' ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 DA B 18 C4' - C3' - C2' ANGL. DEV. = 5.9 DEGREES
REMARK 500 1 DT B 19 C4' - C3' - C2' ANGL. DEV. = 6.0 DEGREES
REMARK 500 1 DT B 19 C6 - C5 - C7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DT B 20 C4' - C3' - C2' ANGL. DEV. = 6.4 DEGREES
REMARK 500 1 DC B 21 C4' - C3' - C2' ANGL. DEV. = 6.2 DEGREES
REMARK 500 1 DC B 23 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DG B 24 C4' - C3' - C2' ANGL. DEV. = 6.6 DEGREES
REMARK 500 2 DC A 1 C4' - C3' - C2' ANGL. DEV. = 7.1 DEGREES
REMARK 500 2 DG A 2 C4' - C3' - C2' ANGL. DEV. = 5.6 DEGREES
REMARK 500 2 DC A 3 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 2 DG A 4 C4' - C3' - C2' ANGL. DEV. = 5.5 DEGREES
REMARK 500 2 DA A 6 C4' - C3' - C2' ANGL. DEV. = 6.1 DEGREES
REMARK 500 2 DT A 7 C4' - C3' - C2' ANGL. DEV. = 6.2 DEGREES
REMARK 500 2 DT A 7 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 2 DT A 8 C4' - C3' - C2' ANGL. DEV. = 6.4 DEGREES
REMARK 500 2 DT A 8 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 2 DC A 9 C4' - C3' - C2' ANGL. DEV. = 6.0 DEGREES
REMARK 500 2 DG A 10 C4' - C3' - C2' ANGL. DEV. = 5.4 DEGREES
REMARK 500 2 DC A 11 C4' - C3' - C2' ANGL. DEV. = 6.8 DEGREES
REMARK 500 2 DG A 12 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 2 DC B 13 C4' - C3' - C2' ANGL. DEV. = 7.1 DEGREES
REMARK 500 2 DG B 14 C4' - C3' - C2' ANGL. DEV. = 5.6 DEGREES
REMARK 500 2 DC B 15 C4' - C3' - C2' ANGL. DEV. = 6.7 DEGREES
REMARK 500 2 DG B 16 C4' - C3' - C2' ANGL. DEV. = 5.5 DEGREES
REMARK 500 2 DA B 18 C4' - C3' - C2' ANGL. DEV. = 6.0 DEGREES
REMARK 500 2 DT B 19 C4' - C3' - C2' ANGL. DEV. = 6.3 DEGREES
REMARK 500 2 DT B 19 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 2 DT B 20 C4' - C3' - C2' ANGL. DEV. = 6.4 DEGREES
REMARK 500 2 DT B 20 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 2 DC B 21 C4' - C3' - C2' ANGL. DEV. = 6.0 DEGREES
REMARK 500 2 DG B 22 C4' - C3' - C2' ANGL. DEV. = 5.4 DEGREES
REMARK 500 2 DC B 23 C4' - C3' - C2' ANGL. DEV. = 6.9 DEGREES
REMARK 500 2 DG B 24 C4' - C3' - C2' ANGL. DEV. = 6.5 DEGREES
REMARK 500 3 DC A 1 C4' - C3' - C2' ANGL. DEV. = 6.9 DEGREES
REMARK 500 3 DG A 2 C4' - C3' - C2' ANGL. DEV. = 5.4 DEGREES
REMARK 500 3 DC A 3 C4' - C3' - C2' ANGL. DEV. = 6.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 108 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BNA RELATED DB: PDB
REMARK 900 RELATED ID: 355D RELATED DB: PDB
REMARK 900 RELATED ID: 1DUF RELATED DB: PDB
DBREF 1NAJ A 1 12 PDB 1NAJ 1NAJ 1 12
DBREF 1NAJ B 13 24 PDB 1NAJ 1NAJ 13 24
SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG
SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG
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
MODEL 1
Complete list - 23 20 Bytes