Header list of 1g7z.pdb file
Complete list - 23 20 Bytes
HEADER DNA 15-NOV-00 1G7Z
TITLE NMR SOLUTION STRUCTURE OF D(CGCTAGCG)2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*TP*AP*GP*CP*G)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: PHOSPHORAMADITES ON SOLID SUPPORT
KEYWDS DNA, TOTO, C13 DYNAMICS, CONFORMATIONAL EXCHANGE, PHOSPHATE
KEYWDS 2 CONFORMATION, DEOXYRIBOSE CONFORMATION, HELICAL PARAMETER, ORDER
KEYWDS 3 PARAMETER
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR R.J.ISAACS,H.P.SPIELMANN
REVDAT 4 23-FEB-22 1G7Z 1 REMARK
REVDAT 3 24-FEB-09 1G7Z 1 VERSN
REVDAT 2 01-APR-03 1G7Z 1 JRNL
REVDAT 1 28-MAR-01 1G7Z 0
JRNL AUTH R.J.ISAACS,H.P.SPIELMANN
JRNL TITL RELATIONSHIP OF DNA STRUCTURE TO INTERNAL DYNAMICS:
JRNL TITL 2 CORRELATION OF HELICAL PARAMETERS FROM NOE-BASED NMR
JRNL TITL 3 SOLUTION STRUCTURES OF D(GCGTACGC)(2) AND D(CGCTAGCG)(2)
JRNL TITL 4 WITH (13)C ORDER PARAMETERS IMPLIES CONFORMATIONAL COUPLING
JRNL TITL 5 IN DINUCLEOTIDE UNITS.
JRNL REF J.MOL.BIOL. V. 307 525 2001
JRNL REFN ISSN 0022-2836
JRNL PMID 11254380
JRNL DOI 10.1006/JMBI.2001.4498
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH H.P.SPIELMANN
REMARK 1 TITL DYNAMICS OF A BIS-INTERCALATOR DNA COMPLEX BY 1H-DETECTED
REMARK 1 TITL 2 NATURAL ABUNDANCE 13C NMR SPECTROSCOPY
REMARK 1 REF BIOCHEMISTRY V. 37 16863 1998
REMARK 1 REFN ISSN 0006-2960
REMARK 1 DOI 10.1021/BI980789E
REMARK 1 REFERENCE 2
REMARK 1 AUTH H.P.SPIELMANN,D.E.WEMMER,J.P.JACOBSEN
REMARK 1 TITL SOLUTION STRUCTURE OF A DNA COMPLEX WITH THE FLUORESCENT
REMARK 1 TITL 2 BIS-INTERCALATOR TOTO DETERMINED BY NMR SPECTROSCOPY.
REMARK 1 REF BIOCHEMISTRY V. 34 8542 1995
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, DISCOVER 2.98
REMARK 3 AUTHORS : VARIAN (VNMR), MSI (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 540 RESTRAINTS, 518 ARE NOE-DERIVED DISTANCE CONSTRAINTS AND 22
REMARK 3 DISTANCE RESTRAINTS FROM HYDROGEN BONDS.
REMARK 4
REMARK 4 1G7Z COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-NOV-00.
REMARK 100 THE DEPOSITION ID IS D_1000012347.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NACL(100MM),PO4
REMARK 210 -(20MM),NAN3(10MM),EDTA(0.1MM)
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 4 MM DNA DUPLEX
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 98.0, MARDIGRAS 3.2,
REMARK 210 DISCOVER 2.98
REMARK 210 METHOD USED : THE RANDMARDI PROCEDURE OF THE
REMARK 210 COMPLETE RELAXATION MATRIX
REMARK 210 ANALYSIS METHOD, MARDIGRAS, WAS
REMARK 210 USED TO CALCULATE INTERPROTON
REMARK 210 DISTANCE BOUNDS FROM THE
REMARK 210 INTEGRATED NOESY CROSS-PEAK
REMARK 210 INTENSITIES. THESE DISTANCE
REMARK 210 BOUNDS WERE THEN USED AS
REMARK 210 RESTRAINTS IN AN RMD PROCEDURE
REMARK 210 TO YIELD 20 STRUCTURES.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 12
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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: 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 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 1 DG A 6 C5' - C4' - O4' ANGL. DEV. = 9.5 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 8.7 DEGREES
REMARK 500 1 DC A 7 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DC B 1 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DG B 2 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DG B 6 O4' - C1' - N9 ANGL. DEV. = 8.9 DEGREES
REMARK 500 1 DC B 7 O4' - C4' - C3' ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG B 8 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DG A 6 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DG A 6 O4' - C1' - N9 ANGL. DEV. = 9.0 DEGREES
REMARK 500 2 DC A 7 O4' - C4' - C3' ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DC B 1 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DG B 2 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 2 DA B 5 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DG B 6 C5' - C4' - O4' ANGL. DEV. = 7.3 DEGREES
REMARK 500 2 DG B 6 O4' - C1' - N9 ANGL. DEV. = 9.8 DEGREES
REMARK 500 2 DC B 7 O4' - C4' - C3' ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 DG B 8 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 3 DC A 1 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES
REMARK 500 3 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DG A 6 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 3 DG A 6 O4' - C1' - N9 ANGL. DEV. = 9.1 DEGREES
REMARK 500 3 DC A 7 O4' - C4' - C3' ANGL. DEV. = 4.1 DEGREES
REMARK 500 3 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 3 DC B 1 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DG B 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DA B 5 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 3 DG B 6 C5' - C4' - O4' ANGL. DEV. = 7.4 DEGREES
REMARK 500 3 DG B 6 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 3 DG B 6 O4' - C1' - N9 ANGL. DEV. = 9.8 DEGREES
REMARK 500 3 DC B 7 O4' - C4' - C3' ANGL. DEV. = 4.3 DEGREES
REMARK 500 3 DG B 8 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 4 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 4 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 DG A 6 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 4 DG A 6 O4' - C1' - N9 ANGL. DEV. = 9.3 DEGREES
REMARK 500 4 DC A 7 O4' - C4' - C3' ANGL. DEV. = 4.1 DEGREES
REMARK 500 4 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 4 DC B 1 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 4 DG B 2 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 4 DG B 6 C5' - C4' - O4' ANGL. DEV. = 7.2 DEGREES
REMARK 500 4 DG B 6 O4' - C1' - C2' ANGL. DEV. = -5.6 DEGREES
REMARK 500 4 DG B 6 O4' - C1' - N9 ANGL. DEV. = 10.4 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 260 ANGLE DEVIATIONS.
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 1 DG A 2 0.07 SIDE CHAIN
REMARK 500 1 DT A 4 0.07 SIDE CHAIN
REMARK 500 1 DG B 2 0.08 SIDE CHAIN
REMARK 500 1 DT B 4 0.07 SIDE CHAIN
REMARK 500 2 DG A 2 0.08 SIDE CHAIN
REMARK 500 2 DT A 4 0.09 SIDE CHAIN
REMARK 500 2 DA A 5 0.05 SIDE CHAIN
REMARK 500 2 DG B 2 0.07 SIDE CHAIN
REMARK 500 2 DT B 4 0.08 SIDE CHAIN
REMARK 500 3 DG A 2 0.10 SIDE CHAIN
REMARK 500 3 DT A 4 0.07 SIDE CHAIN
REMARK 500 3 DG B 2 0.07 SIDE CHAIN
REMARK 500 3 DT B 4 0.09 SIDE CHAIN
REMARK 500 4 DG A 2 0.07 SIDE CHAIN
REMARK 500 4 DT A 4 0.09 SIDE CHAIN
REMARK 500 4 DA A 5 0.06 SIDE CHAIN
REMARK 500 4 DG B 2 0.09 SIDE CHAIN
REMARK 500 4 DT B 4 0.08 SIDE CHAIN
REMARK 500 5 DG A 2 0.10 SIDE CHAIN
REMARK 500 5 DT A 4 0.09 SIDE CHAIN
REMARK 500 5 DA A 5 0.05 SIDE CHAIN
REMARK 500 5 DG B 2 0.07 SIDE CHAIN
REMARK 500 5 DT B 4 0.08 SIDE CHAIN
REMARK 500 6 DG A 2 0.08 SIDE CHAIN
REMARK 500 6 DT A 4 0.09 SIDE CHAIN
REMARK 500 6 DA A 5 0.06 SIDE CHAIN
REMARK 500 6 DG B 2 0.09 SIDE CHAIN
REMARK 500 6 DT B 4 0.08 SIDE CHAIN
REMARK 500 7 DG A 2 0.07 SIDE CHAIN
REMARK 500 7 DT A 4 0.07 SIDE CHAIN
REMARK 500 7 DT B 4 0.11 SIDE CHAIN
REMARK 500 8 DG A 2 0.07 SIDE CHAIN
REMARK 500 8 DT A 4 0.07 SIDE CHAIN
REMARK 500 8 DA A 5 0.05 SIDE CHAIN
REMARK 500 8 DG B 2 0.09 SIDE CHAIN
REMARK 500 8 DT B 4 0.07 SIDE CHAIN
REMARK 500 9 DG A 2 0.07 SIDE CHAIN
REMARK 500 9 DT A 4 0.09 SIDE CHAIN
REMARK 500 9 DG B 2 0.09 SIDE CHAIN
REMARK 500 9 DT B 4 0.09 SIDE CHAIN
REMARK 500 10 DG A 2 0.07 SIDE CHAIN
REMARK 500 10 DT A 4 0.07 SIDE CHAIN
REMARK 500 10 DA A 5 0.05 SIDE CHAIN
REMARK 500 10 DG B 2 0.08 SIDE CHAIN
REMARK 500 10 DT B 4 0.07 SIDE CHAIN
REMARK 500 11 DG A 2 0.07 SIDE CHAIN
REMARK 500 11 DT A 4 0.10 SIDE CHAIN
REMARK 500 11 DG B 2 0.07 SIDE CHAIN
REMARK 500 11 DT B 4 0.08 SIDE CHAIN
REMARK 500 12 DG A 2 0.10 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 89 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1G80 RELATED DB: PDB
REMARK 900 NMR SOLUTION STRUCTURE OF D(GCGTACGC)2
REMARK 900 RELATED ID: 108D RELATED DB: PDB
REMARK 900 NMR SOLUTION STRUCTURE OF D(CGCTAGCG)2 WITH TOTO
REMARK 900 RELATED ID: 203D RELATED DB: PDB
REMARK 900 NMR SOLUTION STRUCTURE OF D(GCGTACGC)2 WITH HMT
REMARK 900 RELATED ID: 204D RELATED DB: PDB
REMARK 900 NMR SOLUTION STRUCTURE OF D(GCGTACGC)2 WITH HMT
DBREF 1G7Z A 1 8 PDB 1G7Z 1G7Z 1 8
DBREF 1G7Z B 1 8 PDB 1G7Z 1G7Z 1 8
SEQRES 1 A 8 DC DG DC DT DA DG DC DG
SEQRES 1 B 8 DC DG DC DT DA 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