Header list of 1ss7.pdb file
Complete list - r 2 2 Bytes
HEADER DNA 23-MAR-04 1SS7
TITLE COMPENSATING BENDS IN A 16 BASE-PAIR DNA OLIGOMER CONTAINING A T3A3
TITLE 2 SEGMENT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*AP*GP*GP*TP*TP*TP*AP*AP*AP*CP*CP*TP*CP*G)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS B-DNA; DOUBLE HELIX; RESIDUAL DIPOLAR COUPLINGS, DNA
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR K.MCATEER,A.ACEVES-GAONA,R.MICHALCZYK,G.W.BUCHKO,N.G.ISERN,L.A.SILKS,
AUTHOR 2 J.H.MILLER,M.A.KENNEDY
REVDAT 3 02-MAR-22 1SS7 1 REMARK
REVDAT 2 24-FEB-09 1SS7 1 VERSN
REVDAT 1 07-DEC-04 1SS7 0
JRNL AUTH K.MCATEER,A.ACEVES-GAONA,R.MICHALCZYK,G.W.BUCHKO,N.G.ISERN,
JRNL AUTH 2 L.A.SILKS,J.H.MILLER,M.A.KENNEDY
JRNL TITL COMPENSATING BENDS IN A 16-BASE-PAIR DNA OLIGOMER CONTAINING
JRNL TITL 2 A T(3)A(3) SEGMENT: A NMR STUDY OF GLOBAL DNA CURVATURE
JRNL REF BIOPOLYMERS V. 75 497 2004
JRNL REFN ISSN 0006-3525
JRNL PMID 15526287
JRNL DOI 10.1002/BIP.20168
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FELIX 98, X-PLOR 3.85
REMARK 3 AUTHORS : MSI (FELIX), BRUNGER, TJANDRA (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 STRUCTURES ARE BASED ON A TOTAL OF 316 NOE, 90 TORSION ANGLE, AND 6
REMARK 3 DISTANCE RESTRAINTS REPRESENTED EACH W-C BASE-PAIR. FOR THE RDC
REMARK 3 STRUCTURES AN ADDITIONAL 88 ONE-BOND C-H AND 14 ONE-BOND N-H
REMARK 3 RESIDUAL
REMARK 3 DIPOLAR COUPLING RESTRAINTS WERE USED
REMARK 4
REMARK 4 1SS7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-04.
REMARK 100 THE DEPOSITION ID IS D_1000021958.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : 400 MM NACL, 40MM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM DNA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 2D 13C-1H CT
REMARK 210 -TROSY-HSQC; 2D 15N-1H TROSY-HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : BIRDER 96
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 45
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK:
REMARK 210 HETERONUCLEAR DIPOLAR COUPLINGS WERE MEASURED IN SAMPLES ALIGNED
REMARK 210 WITH
REMARK 210 FILAMENTOUS PF1 BACTERIOPHAGE
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
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 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DA A 3 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DA A 3 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 4 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DG A 5 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 5 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT A 7 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA A 9 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DA A 9 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DA A 10 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DA A 10 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DA A 11 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DA A 11 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC A 12 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DC A 13 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DT A 14 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DC A 15 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DG A 16 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG A 16 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 16 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DC B 17 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DG B 18 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DG B 18 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG B 18 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DA B 19 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DG B 20 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DG B 20 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG B 20 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 1 DG B 21 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG B 21 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG B 21 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 1 DT B 22 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DT B 23 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT B 24 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA B 25 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DA B 25 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DA B 26 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DA B 26 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DA B 27 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DA B 27 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC B 28 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 830 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1SSV RELATED DB: PDB
REMARK 900 THE SAME SEQUENCE, DIFFERENT NMR SOLUTION
DBREF 1SS7 A 1 16 PDB 1SS7 1SS7 1 16
DBREF 1SS7 B 17 32 PDB 1SS7 1SS7 17 32
SEQRES 1 A 16 DC DG DA DG DG DT DT DT DA DA DA DC DC
SEQRES 2 A 16 DT DC DG
SEQRES 1 B 16 DC DG DA DG DG DT DT DT DA DA DA DC DC
SEQRES 2 B 16 DT 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 - r 2 2 Bytes