Header list of 1b3p.pdb file
Complete list - 16 20 Bytes
HEADER DNA 14-DEC-98 1B3P
TITLE 5'-D(*GP*GP*AP*GP*GP*AP*T)-3'
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*GP*AP*GP*GP*AP*T)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS (G-G-A) TRIPLET REPEAT; V-SHAPED BACKBONE; PARALLEL-STRANDED
KEYWDS 2 SEGMENTS; MISMATCH ALIGNMENTS; UNIFORM 13C, 15N-LABELED DNA, DNA
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR A.KETTANI,S.BOUAZIZ,E.SKRIPKIN,A.MAJUMDAR,W.WANG,R.A.JONES,D.J.PATEL
REVDAT 3 16-FEB-22 1B3P 1 REMARK
REVDAT 2 24-FEB-09 1B3P 1 VERSN
REVDAT 1 31-AUG-99 1B3P 0
JRNL AUTH A.KETTANI,S.BOUAZIZ,E.SKRIPKIN,A.MAJUMDAR,W.WANG,R.A.JONES,
JRNL AUTH 2 D.J.PATEL
JRNL TITL INTERLOCKED MISMATCH-ALIGNED ARROWHEAD DNA MOTIFS.
JRNL REF STRUCTURE FOLD.DES. V. 7 803 1999
JRNL REFN ISSN 0969-2126
JRNL PMID 10425682
JRNL DOI 10.1016/S0969-2126(99)80104-X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JNRL CITATION ABOVE
REMARK 4
REMARK 4 1B3P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-DEC-98.
REMARK 100 THE DEPOSITION ID IS D_1000000272.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 273
REMARK 210 PH : 6.6
REMARK 210 IONIC STRENGTH : 10 MM NACL, 2 MM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY; 13C-EDITED
REMARK 210 13C-PURGED NOESY; 15N-EDITED 15N-
REMARK 210 PURGED NOESY; HNN-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.851
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
REMARK 210 CONFORMERS, SELECTION CRITERIA : ACCEPTABLE COVALENT GEOMETRY,
REMARK 210 LOW DISTANCE RESTRAINTS
REMARK 210 VIIOLATIONS AND FAVORABLE NON-
REMARK 210 BONDED ENERGY VALUES
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING 2D HOMONUCLEAR AND
REMARK 210 HETERONUCLEAR EXPERIMENTS ON 13C AND 15N LABELED SAMPLE. THE
REMARK 210 DISTANCE RESTRAINTS WERE DEDUCED FROM 5 NOESY MIXING TIMES (50,
REMARK 210 100, 150, 200 AND 250 MS) IN D2O AND 2 NOESY MIXING TIMES IN H2O
REMARK 210 (60 AND 200 MS) MS
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 LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 DG A 1 C5' DG A 1 C4' 0.063
REMARK 500 1 DG A 2 C5' DG A 2 C4' 0.088
REMARK 500 1 DA A 3 C5' DA A 3 C4' 0.062
REMARK 500 1 DG A 5 C5' DG A 5 C4' 0.059
REMARK 500 1 DA A 6 C5' DA A 6 C4' 0.054
REMARK 500 1 DG B 1 C5' DG B 1 C4' 0.063
REMARK 500 1 DG B 2 C5' DG B 2 C4' 0.088
REMARK 500 1 DA B 3 C5' DA B 3 C4' 0.063
REMARK 500 1 DG B 5 C5' DG B 5 C4' 0.060
REMARK 500 1 DA B 6 C5' DA B 6 C4' 0.054
REMARK 500 2 DG A 1 C5' DG A 1 C4' 0.081
REMARK 500 2 DG A 2 C5' DG A 2 C4' 0.089
REMARK 500 2 DA A 3 C5' DA A 3 C4' 0.074
REMARK 500 2 DG A 5 C5' DG A 5 C4' 0.065
REMARK 500 2 DA A 6 C5' DA A 6 C4' 0.063
REMARK 500 2 DG B 1 C5' DG B 1 C4' 0.080
REMARK 500 2 DG B 2 C5' DG B 2 C4' 0.089
REMARK 500 2 DA B 3 C5' DA B 3 C4' 0.073
REMARK 500 2 DG B 5 C5' DG B 5 C4' 0.064
REMARK 500 2 DA B 6 C5' DA B 6 C4' 0.064
REMARK 500 3 DG A 1 C5' DG A 1 C4' 0.077
REMARK 500 3 DG A 2 C5' DG A 2 C4' 0.089
REMARK 500 3 DA A 3 C5' DA A 3 C4' 0.076
REMARK 500 3 DG A 5 C5' DG A 5 C4' 0.059
REMARK 500 3 DA A 6 C5' DA A 6 C4' 0.046
REMARK 500 3 DT A 7 C5 DT A 7 C7 0.039
REMARK 500 3 DG B 1 C5' DG B 1 C4' 0.076
REMARK 500 3 DG B 2 C5' DG B 2 C4' 0.090
REMARK 500 3 DA B 3 C5' DA B 3 C4' 0.076
REMARK 500 3 DG B 5 C5' DG B 5 C4' 0.061
REMARK 500 3 DA B 6 C5' DA B 6 C4' 0.042
REMARK 500 3 DT B 7 C5' DT B 7 C4' 0.055
REMARK 500 4 DG A 1 C5' DG A 1 C4' 0.073
REMARK 500 4 DG A 2 C5' DG A 2 C4' 0.088
REMARK 500 4 DA A 3 C5' DA A 3 C4' 0.064
REMARK 500 4 DG A 4 C5' DG A 4 C4' 0.062
REMARK 500 4 DG A 5 C5' DG A 5 C4' 0.054
REMARK 500 4 DT A 7 C5 DT A 7 C7 0.042
REMARK 500 4 DG B 1 C5' DG B 1 C4' 0.073
REMARK 500 4 DG B 2 C5' DG B 2 C4' 0.085
REMARK 500 4 DA B 3 C5' DA B 3 C4' 0.063
REMARK 500 4 DG B 4 C5' DG B 4 C4' 0.060
REMARK 500 4 DG B 5 C5' DG B 5 C4' 0.055
REMARK 500 4 DT B 7 C5 DT B 7 C7 0.042
REMARK 500 5 DG A 1 C5' DG A 1 C4' 0.078
REMARK 500 5 DG A 2 C5' DG A 2 C4' 0.088
REMARK 500 5 DA A 3 C5' DA A 3 C4' 0.073
REMARK 500 5 DG A 5 C5' DG A 5 C4' 0.053
REMARK 500 5 DA A 6 C5' DA A 6 C4' 0.055
REMARK 500 5 DT A 7 C5 DT A 7 C7 0.041
REMARK 500
REMARK 500 THIS ENTRY HAS 163 BOND DEVIATIONS.
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 DG A 1 C5' - C4' - C3' ANGL. DEV. = 11.3 DEGREES
REMARK 500 1 DG A 1 O4' - C1' - N9 ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DG A 2 C4' - C3' - O3' ANGL. DEV. = 12.2 DEGREES
REMARK 500 1 DG A 2 C3' - C2' - C1' ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - C2' ANGL. DEV. = -7.2 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - C2' ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - N9 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DA A 6 O4' - C4' - C3' ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 6.4 DEGREES
REMARK 500 1 DA A 6 C3' - O3' - P ANGL. DEV. = 7.7 DEGREES
REMARK 500 1 DT A 7 C6 - C5 - C7 ANGL. DEV. = -4.1 DEGREES
REMARK 500 1 DG B 1 C5' - C4' - C3' ANGL. DEV. = 11.3 DEGREES
REMARK 500 1 DG B 1 O4' - C1' - N9 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DG B 2 C4' - C3' - O3' ANGL. DEV. = 12.4 DEGREES
REMARK 500 1 DG B 2 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG B 2 O4' - C1' - C2' ANGL. DEV. = -7.1 DEGREES
REMARK 500 1 DG B 2 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DG B 4 O4' - C1' - C2' ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG B 5 O4' - C1' - C2' ANGL. DEV. = -7.2 DEGREES
REMARK 500 1 DG B 5 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES
REMARK 500 1 DA B 6 O4' - C4' - C3' ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 DA B 6 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES
REMARK 500 1 DA B 6 C3' - O3' - P ANGL. DEV. = 7.5 DEGREES
REMARK 500 1 DT B 7 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = -5.8 DEGREES
REMARK 500 2 DG A 2 C4' - C3' - O3' ANGL. DEV. = 12.2 DEGREES
REMARK 500 2 DG A 2 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - C2' ANGL. DEV. = -7.9 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 8.6 DEGREES
REMARK 500 2 DA A 3 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES
REMARK 500 2 DG A 4 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DG A 4 O4' - C1' - C2' ANGL. DEV. = -7.4 DEGREES
REMARK 500 2 DG A 5 O4' - C1' - C2' ANGL. DEV. = -8.1 DEGREES
REMARK 500 2 DG A 5 O4' - C1' - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 DG A 5 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 DG A 5 C3' - O3' - P ANGL. DEV. = 8.9 DEGREES
REMARK 500 2 DA A 6 O4' - C4' - C3' ANGL. DEV. = -4.4 DEGREES
REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DT A 7 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 2 DG B 1 O4' - C1' - N9 ANGL. DEV. = -5.9 DEGREES
REMARK 500 2 DG B 2 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES
REMARK 500 2 DG B 2 O4' - C1' - C2' ANGL. DEV. = -7.9 DEGREES
REMARK 500 2 DG B 2 O4' - C1' - N9 ANGL. DEV. = 8.6 DEGREES
REMARK 500 2 DA B 3 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DG B 4 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DG B 4 O4' - C1' - C2' ANGL. DEV. = -7.4 DEGREES
REMARK 500 2 DG B 5 O4' - C1' - C2' ANGL. DEV. = -8.1 DEGREES
REMARK 500 2 DG B 5 O4' - C1' - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 416 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1B3P A 1 7 PDB 1B3P 1B3P 1 7
DBREF 1B3P B 1 7 PDB 1B3P 1B3P 1 7
SEQRES 1 A 7 DG DG DA DG DG DA DT
SEQRES 1 B 7 DG DG DA DG DG DA DT
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 - 16 20 Bytes