Header list of 1m6a.pdb file
Complete list - 23 202 Bytes
HEADER DNA 15-JUL-02 1M6A
TITLE NMR STRUCTURE OF THE I-MOTIF TETRAMER FORMED BY XC2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*C)-3';
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS ELEMENTARY I-MOTIF, MD, DNA
EXPDTA SOLUTION NMR
AUTHOR T.E.MALLIAVIN,K.SNOUSSI,J.-L.LEROY
REVDAT 4 23-FEB-22 1M6A 1 REMARK
REVDAT 3 24-FEB-09 1M6A 1 VERSN
REVDAT 2 25-JAN-05 1M6A 1 JRNL
REVDAT 1 07-AUG-02 1M6A 0
JRNL AUTH T.E.MALLIAVIN,K.SNOUSSI,J.-L.LEROY
JRNL TITL THE NMR STRUCTURE OF [XD(C2)]4 INVESTIGATED BY MOLECULAR
JRNL TITL 2 DYNAMICS SIMULATIONS
JRNL REF MAGN.RESON.CHEM. V. 41 18 2003
JRNL REFN ISSN 0749-1581
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FELIX 95.0, X-PLOR 3.851
REMARK 3 AUTHORS : MSI (FELIX), BRUNGER, A.T. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1M6A COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-02.
REMARK 100 THE DEPOSITION ID IS D_1000016651.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 273
REMARK 210 PH : 4.3
REMARK 210 IONIC STRENGTH : SODIUM COUNTER-ION
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 12 MM [XD(C2)]4 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 360 MHZ
REMARK 210 SPECTROMETER MODEL : HOME-MADE
REMARK 210 SPECTROMETER MANUFACTURER : HOME-MADE
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 45
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : THE SUBMITTED CONFORMER MODEL IS
REMARK 210 THE BEST STRUCTURE WITH THE
REMARK 210 LOWEST ENERGY.
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC B 1 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DC B 2 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC C 1 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DC C 2 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC D 1 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DC D 2 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1M6A A 1 2 PDB 1M6A 1M6A 1 2
DBREF 1M6A B 1 2 PDB 1M6A 1M6A 1 2
DBREF 1M6A C 1 2 PDB 1M6A 1M6A 1 2
DBREF 1M6A D 1 2 PDB 1M6A 1M6A 1 2
SEQRES 1 A 2 DC DC
SEQRES 1 B 2 DC DC
SEQRES 1 C 2 DC DC
SEQRES 1 D 2 DC DC
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
Complete list - 23 202 Bytes