Header list of 230d.pdb file
Complete list - 9 20 Bytes
HEADER DNA 24-AUG-95 230D
TITLE SOLUTION STRUCTURES OF UNIMOLECULAR QUADRUPLEXES FORMED BY
TITLE 2 OLIGONUCLEOTIDES CONTAINING OXYTRICHA TELOMERE REPEATS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: QUADRUPLEXES DNA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: CHEMICALLY SYNTHESIZED
KEYWDS DNA, QUADRUPLEX, OXYTRICHA TELOMERE REPEAT
EXPDTA SOLUTION NMR
NUMMDL 7
AUTHOR F.W.SMITH,P.SCHULTZE,J.FEIGON
REVDAT 3 09-MAR-22 230D 1 REMARK
REVDAT 2 24-FEB-09 230D 1 VERSN
REVDAT 1 15-OCT-95 230D 0
JRNL AUTH F.W.SMITH,P.SCHULTZE,J.FEIGON
JRNL TITL SOLUTION STRUCTURES OF UNIMOLECULAR QUADRUPLEXES FORMED BY
JRNL TITL 2 OLIGONUCLEOTIDES CONTAINING OXYTRICHA TELOMERE REPEATS.
JRNL REF STRUCTURE V. 3 997 1995
JRNL REFN ISSN 0969-2126
JRNL PMID 8590010
JRNL DOI 10.1016/S0969-2126(01)00236-2
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH F.W.SMITH,J.FEIGON
REMARK 1 TITL QUADRUPLEX STRUCTURE OF OXYTRICHA TELOMERIC DNA
REMARK 1 TITL 2 OLIGONUCLEOTIDES
REMARK 1 REF NATURE V. 356 164 1992
REMARK 1 REFN ISSN 0028-0836
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT PROCEDURE STEP (1)
REMARK 3 SUBSTRUCTURE EMBEDDING ON 80 STRUCTURES STEP (2) TEMPLATE
REMARK 3 FITTING AND REGULARIZATION BY SIMULATED ANNEALING (80 STRUCTURES)
REMARK 3 STEP (3) SIMULATED ANNEALING AND ENERGY MINIMIZATION (80
REMARK 3 STRUCTURES) STEP (4) RELAXATION MATRIX REFINEMENT ON THE BEST 7
REMARK 3 OF 80 STRUCTURES
REMARK 4
REMARK 4 230D COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000177611.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 0.1M
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 : SIMULATED ANNEALING, MATRIX
REMARK 210 RELAXATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 80
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 7
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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 DT A 14 C5' DT A 14 C4' 0.060
REMARK 500 1 DT A 15 C5 DT A 15 C7 0.045
REMARK 500 2 DT A 14 C5' DT A 14 C4' 0.078
REMARK 500 2 DT A 15 C5 DT A 15 C7 0.037
REMARK 500 2 DT A 16 C5 DT A 16 C7 0.045
REMARK 500 3 DT A 5 C5 DT A 5 C7 0.044
REMARK 500 3 DT A 15 C5 DT A 15 C7 0.051
REMARK 500 3 DG A 17 C5' DG A 17 C4' 0.048
REMARK 500 4 DT A 5 C5 DT A 5 C7 0.037
REMARK 500 4 DT A 14 C5' DT A 14 C4' 0.064
REMARK 500 4 DT A 15 C5 DT A 15 C7 0.044
REMARK 500 5 DT A 14 C5' DT A 14 C4' 0.070
REMARK 500 5 DT A 15 C5 DT A 15 C7 0.042
REMARK 500 5 DT A 24 C5 DT A 24 C7 0.040
REMARK 500 6 DT A 14 C5' DT A 14 C4' 0.072
REMARK 500 6 DT A 15 C5 DT A 15 C7 0.045
REMARK 500 7 DT A 5 C5 DT A 5 C7 0.038
REMARK 500 7 DT A 14 C5' DT A 14 C4' 0.077
REMARK 500 7 DT A 16 C5 DT A 16 C7 0.038
REMARK 500 7 DT A 24 C5 DT A 24 C7 0.056
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 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DG A 1 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES
REMARK 500 1 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 DG A 2 C3' - O3' - P ANGL. DEV. = 9.0 DEGREES
REMARK 500 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = 10.2 DEGREES
REMARK 500 1 DG A 3 C3' - O3' - P ANGL. DEV. = 12.4 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - C2' ANGL. DEV. = -5.5 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG A 4 N7 - C8 - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 DG A 4 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = 6.5 DEGREES
REMARK 500 1 DT A 5 C3' - O3' - P ANGL. DEV. = 7.5 DEGREES
REMARK 500 1 DT A 7 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DT A 7 C4 - C5 - C6 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DG A 9 C1' - O4' - C4' ANGL. DEV. = -7.2 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - C2' ANGL. DEV. = -6.8 DEGREES
REMARK 500 1 DG A 9 N9 - C1' - C2' ANGL. DEV. = 11.2 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DG A 9 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 9 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DG A 9 C3' - O3' - P ANGL. DEV. = 11.3 DEGREES
REMARK 500 1 DG A 10 C5 - N7 - C8 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DG A 10 C3' - O3' - P ANGL. DEV. = 8.0 DEGREES
REMARK 500 1 DG A 11 C1' - O4' - C4' ANGL. DEV. = -6.5 DEGREES
REMARK 500 1 DG A 11 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DG A 11 O4' - C1' - N9 ANGL. DEV. = 10.2 DEGREES
REMARK 500 1 DG A 11 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DG A 12 O4' - C1' - C2' ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DG A 12 O4' - C1' - N9 ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DG A 12 N7 - C8 - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DT A 13 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DT A 13 C6 - C5 - C7 ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DT A 14 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DT A 14 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT A 15 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DT A 15 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DT A 16 O4' - C1' - N1 ANGL. DEV. = 9.9 DEGREES
REMARK 500 1 DG A 17 O4' - C1' - N9 ANGL. DEV. = 12.9 DEGREES
REMARK 500 1 DG A 17 C3' - O3' - P ANGL. DEV. = 10.4 DEGREES
REMARK 500 1 DG A 18 O4' - C1' - N9 ANGL. DEV. = 8.7 DEGREES
REMARK 500 1 DG A 18 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DG A 18 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 DG A 18 C3' - O3' - P ANGL. DEV. = 8.4 DEGREES
REMARK 500 1 DG A 19 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES
REMARK 500 1 DG A 19 O4' - C1' - N9 ANGL. DEV. = 8.3 DEGREES
REMARK 500 1 DG A 19 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 463 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 230D A 1 28 PDB 230D 230D 1 28
SEQRES 1 A 28 DG DG DG DG DT DU DT DU DG DG DG DG DT
SEQRES 2 A 28 DT DT DT DG DG DG DG DU DU DT DT DG DG
SEQRES 3 A 28 DG DI
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 - 9 20 Bytes