Header list of 1f5h.pdb file
Complete list - b 16 2 Bytes
HEADER RNA 14-JUN-00 1F5H
TITLE THE G7(SYN)-G4(ANTI) STRUCTURE OF R(GCAGGCGUGC)2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-R(*GP*CP*AP*GP*GP*CP*GP*UP*GP*C)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS GUANINE-GUANINE, GG MISMATCH, CONFORMATIONAL EXCHANGE, BASE FLIPPING,
KEYWDS 2 SYN GLYCOSIDIC TORSION, RNA
EXPDTA SOLUTION NMR
NUMMDL 26
MDLTYP MINIMIZED AVERAGE
AUTHOR M.E.BURKARD,D.H.TURNER
REVDAT 4 16-FEB-22 1F5H 1 REMARK ATOM
REVDAT 3 24-FEB-09 1F5H 1 VERSN
REVDAT 2 05-APR-05 1F5H 1 JRNL REMARK
REVDAT 1 26-JUN-00 1F5H 0
JRNL AUTH M.E.BURKARD,D.H.TURNER
JRNL TITL NMR STRUCTURES OF R(GCAGGCGUGC)2 AND DETERMINANTS OF
JRNL TITL 2 STABILITY FOR SINGLE GUANOSINE-GUANOSINE BASE PAIRS
JRNL REF BIOCHEMISTRY V. 39 11748 2000
JRNL REFN ISSN 0006-2960
JRNL PMID 10995243
JRNL DOI 10.1021/BI000720I
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH R.KIERZEK,M.E.BURKARD,D.H.TURNER
REMARK 1 TITL THERMODYAMICS OF SINGLE MISMATCHES IN RNA DUPLEXES
REMARK 1 REF BIOCHEMISTRY V. 38 14214 1999
REMARK 1 REFN ISSN 0006-2960
REMARK 1 DOI 10.1021/BI991186L
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 5.2, DISCOVER 95.0
REMARK 3 AUTHORS : VARIAN (VNMR), BIOSYM (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON 88 NOE
REMARK 3 DISTANCE RESTRAINTS, 11 HYDROGEN-BOND RESTRAINTS FOR WATSON-
REMARK 3 CRICK PAIRS, AND LOOSELY RESTRAINED TORSION ANGLES. 22 OF 25
REMARK 3 STRUCTURES WERE USED TO GENERATE THE MINIMIZED, AVERAGED
REMARK 3 STRUCTURE. G4 WAS RESTRAINED TO THE SYN GLYCOSIDIC CONFORMATION
REMARK 4
REMARK 4 1F5H COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUN-00.
REMARK 100 THE DEPOSITION ID IS D_1000011266.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310.15
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : 80 MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 80 MM NACL; 10 MM PHOSPHATE, PH
REMARK 210 7
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
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 95.0, DISCOVER 95.0
REMARK 210 METHOD USED : SIMULATED ANNEALING; ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 26
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY. FIRST MODEL REPRESENTS
REMARK 210 THE MINIMIZED AVERAGED STRUCTURE
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 4 O4' - C1' - N9 ANGL. DEV. = 7.2 DEGREES
REMARK 500 1 C A 6 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES
REMARK 500 1 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 G B 4 O4' - C1' - N9 ANGL. DEV. = 5.4 DEGREES
REMARK 500 1 C B 6 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 U B 8 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 2 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 G A 4 O4' - C1' - N9 ANGL. DEV. = 6.0 DEGREES
REMARK 500 2 C A 6 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 2 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 G B 4 O4' - C1' - N9 ANGL. DEV. = 5.7 DEGREES
REMARK 500 2 U B 8 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES
REMARK 500 3 C A 2 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 3 G A 4 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES
REMARK 500 3 C A 6 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 3 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 3 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 3 G B 4 O4' - C1' - N9 ANGL. DEV. = 5.7 DEGREES
REMARK 500 3 C B 6 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 3 U B 8 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 4 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 4 G A 4 O4' - C1' - N9 ANGL. DEV. = 7.0 DEGREES
REMARK 500 4 C A 6 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 4 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES
REMARK 500 4 G B 4 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES
REMARK 500 4 C B 6 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 4 U B 8 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES
REMARK 500 5 C A 2 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES
REMARK 500 5 A A 3 O4' - C1' - N9 ANGL. DEV. = 5.1 DEGREES
REMARK 500 5 G A 4 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 5 C A 6 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 5 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES
REMARK 500 5 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 5 G B 4 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES
REMARK 500 5 C B 6 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 5 U B 8 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 6 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 6 G A 4 O4' - C1' - N9 ANGL. DEV. = 7.4 DEGREES
REMARK 500 6 C A 6 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 6 U A 8 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES
REMARK 500 6 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 6 G B 4 O4' - C1' - N9 ANGL. DEV. = 7.0 DEGREES
REMARK 500 6 C B 6 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 6 U B 8 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES
REMARK 500 7 C A 2 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 7 G A 4 O4' - C1' - N9 ANGL. DEV. = 5.6 DEGREES
REMARK 500 7 G A 5 O4' - C1' - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 211 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 G A 1 0.06 SIDE CHAIN
REMARK 500 1 G A 9 0.06 SIDE CHAIN
REMARK 500 1 G B 1 0.06 SIDE CHAIN
REMARK 500 1 G B 9 0.05 SIDE CHAIN
REMARK 500 2 G A 1 0.07 SIDE CHAIN
REMARK 500 2 G A 5 0.06 SIDE CHAIN
REMARK 500 2 G A 9 0.06 SIDE CHAIN
REMARK 500 2 G B 1 0.06 SIDE CHAIN
REMARK 500 2 G B 5 0.06 SIDE CHAIN
REMARK 500 3 G A 1 0.07 SIDE CHAIN
REMARK 500 3 G A 9 0.06 SIDE CHAIN
REMARK 500 3 G B 1 0.07 SIDE CHAIN
REMARK 500 3 G B 5 0.06 SIDE CHAIN
REMARK 500 3 G B 9 0.07 SIDE CHAIN
REMARK 500 4 G A 1 0.07 SIDE CHAIN
REMARK 500 4 G B 1 0.06 SIDE CHAIN
REMARK 500 5 A A 3 0.07 SIDE CHAIN
REMARK 500 5 G A 5 0.06 SIDE CHAIN
REMARK 500 5 G A 9 0.06 SIDE CHAIN
REMARK 500 5 G B 1 0.07 SIDE CHAIN
REMARK 500 6 G A 1 0.06 SIDE CHAIN
REMARK 500 6 G B 1 0.06 SIDE CHAIN
REMARK 500 6 G B 9 0.05 SIDE CHAIN
REMARK 500 7 G A 1 0.06 SIDE CHAIN
REMARK 500 7 A A 3 0.07 SIDE CHAIN
REMARK 500 7 G A 4 0.07 SIDE CHAIN
REMARK 500 7 G B 1 0.07 SIDE CHAIN
REMARK 500 7 G B 9 0.07 SIDE CHAIN
REMARK 500 8 A A 3 0.07 SIDE CHAIN
REMARK 500 8 G A 5 0.06 SIDE CHAIN
REMARK 500 8 G B 1 0.07 SIDE CHAIN
REMARK 500 9 G A 1 0.06 SIDE CHAIN
REMARK 500 9 G B 1 0.07 SIDE CHAIN
REMARK 500 10 G A 1 0.06 SIDE CHAIN
REMARK 500 10 G B 1 0.07 SIDE CHAIN
REMARK 500 11 A A 3 0.07 SIDE CHAIN
REMARK 500 11 G A 5 0.07 SIDE CHAIN
REMARK 500 11 G B 1 0.07 SIDE CHAIN
REMARK 500 12 G A 1 0.07 SIDE CHAIN
REMARK 500 12 A B 3 0.07 SIDE CHAIN
REMARK 500 12 G B 5 0.06 SIDE CHAIN
REMARK 500 12 G B 9 0.07 SIDE CHAIN
REMARK 500 13 G A 1 0.06 SIDE CHAIN
REMARK 500 13 A A 3 0.08 SIDE CHAIN
REMARK 500 13 G B 1 0.07 SIDE CHAIN
REMARK 500 13 G B 5 0.06 SIDE CHAIN
REMARK 500 14 G A 1 0.07 SIDE CHAIN
REMARK 500 14 G A 4 0.06 SIDE CHAIN
REMARK 500 14 G B 1 0.07 SIDE CHAIN
REMARK 500 15 G A 1 0.06 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 94 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1F5G RELATED DB: PDB
REMARK 900 THE G7(SYN)-G4(ANTI) STRUCTURE OF R(GCAGGCGUGC)2
DBREF 1F5H A 1 10 PDB 1F5H 1F5H 1 10
DBREF 1F5H B 1 10 PDB 1F5H 1F5H 1 10
SEQRES 1 A 10 G C A G G C G U G C
SEQRES 1 B 10 G C A G G C G U G C
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 - b 16 2 Bytes