Header list of 1rrr.pdb file
Complete list - 2 20 Bytes
HEADER RNA 21-OCT-97 1RRR
TITLE RNA DUPLEX CONTAINING A PURINE-RICH STRAND, NMR, 10 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RNA (5'-R(*GP*AP*AP*GP*AP*GP*AP*AP*GP*C)-3');
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: RR10.RY10;
COMPND 5 ENGINEERED: YES;
COMPND 6 MOL_ID: 2;
COMPND 7 MOLECULE: RNA (5'-R(*GP*CP*UP*UP*CP*UP*CP*UP*UP*C)-3');
COMPND 8 CHAIN: B;
COMPND 9 SYNONYM: RR10.RY10;
COMPND 10 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS RNA DUPLEX, PURINE/PYRIMIDINE-RICH STRANDS, A-FORM, RNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR J.I.GYI,A.N.LANE,G.L.CONN,T.BROWN
REVDAT 3 02-MAR-22 1RRR 1 REMARK
REVDAT 2 24-FEB-09 1RRR 1 VERSN
REVDAT 1 22-APR-98 1RRR 0
JRNL AUTH J.I.GYI,A.N.LANE,G.L.CONN,T.BROWN
JRNL TITL SOLUTION STRUCTURES OF DNA.RNA HYBRIDS WITH PURINE-RICH AND
JRNL TITL 2 PYRIMIDINE-RICH STRANDS: COMPARISON WITH THE HOMOLOGOUS DNA
JRNL TITL 3 AND RNA DUPLEXES.
JRNL REF BIOCHEMISTRY V. 37 73 1998
JRNL REFN ISSN 0006-2960
JRNL PMID 9425027
JRNL DOI 10.1021/BI9719713
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH J.I.GYI,G.L.CONN,A.N.LANE,T.BROWN
REMARK 1 TITL COMPARISON OF THE THERMODYNAMIC STABILITIES AND SOLUTION
REMARK 1 TITL 2 CONFORMATIONS OF DNA.RNA HYBRIDS CONTAINING PURINE-RICH AND
REMARK 1 TITL 3 PYRIMIDINE-RICH STRANDS WITH DNA AND RNA DUPLEXES
REMARK 1 REF BIOCHEMISTRY V. 35 12538 1996
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER
REMARK 3 AUTHORS : MOLECULAR SIMULATIONS INC.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: DISTANCE CONSTRAINTS FOR GLYCOSIDIC
REMARK 3 TORSION ANGLES, RIBOSE PSEUDOROTATIONAL PHASE ANGLES AND
REMARK 3 AMPLITUDES CALCULATED FROM NOE BUILD-UP CURVES AND COUPLING
REMARK 3 CONSTANTS BY A LEAST SQUARES/GRID-SEARCH METHOD IMPLEMENTED IN
REMARK 3 NUCFIT AND PFIT (A.N. LANE, NIMR, UK). INTERNUCLEOTIDE DISTANCE
REMARK 3 CONSTRAINTS CALCULATED FROM NOE BUILD-UP CURVES. STRUCTURES
REMARK 3 CALCULATED BY SIMULATED ANNEALING/RMD PROTOCOL WITHIN DISCOVER
REMARK 3 95.0 USING AN AMBER FORCEFIELD AND A DISTANCE DEPENDENT
REMARK 3 DIELECTRIC CONSTANT.
REMARK 4
REMARK 4 1RRR 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_1000176193.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 95.0, NUCFIT, PFIT,
REMARK 210 DISCOVER 95.0 (INSIGHTII)
REMARK 210 (INSIGHTII)
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 32
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST POTENTIAL ENERGY AND
REMARK 210 MINIMAL VIOLATIONS AND
REMARK 210 ACCEPTABLE STEREOCHEMISTRY
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: 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 U B 3 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 U B 4 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 C B 7 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 A A 3 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 3 C B 7 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 3 U B 9 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 4 A A 2 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 4 A A 3 O4' - C1' - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 4 U B 4 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 4 C B 5 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 5 C B 5 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES
REMARK 500 6 A A 3 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 6 U B 3 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 6 U B 4 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 7 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 8 U B 3 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES
REMARK 500 8 U B 6 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 8 C B 7 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 8 U B 8 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 8 U B 9 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 9 G A 6 O4' - C1' - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 9 U B 9 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 10 C B 2 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 10 U B 3 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 10 U B 4 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 10 C B 5 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 10 U B 6 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES
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 A A 2 0.06 SIDE CHAIN
REMARK 500 1 A A 7 0.06 SIDE CHAIN
REMARK 500 2 A A 7 0.07 SIDE CHAIN
REMARK 500 2 G A 9 0.07 SIDE CHAIN
REMARK 500 2 C B 7 0.07 SIDE CHAIN
REMARK 500 3 G A 6 0.07 SIDE CHAIN
REMARK 500 3 A A 7 0.08 SIDE CHAIN
REMARK 500 3 U B 8 0.06 SIDE CHAIN
REMARK 500 4 A A 7 0.07 SIDE CHAIN
REMARK 500 4 U B 6 0.06 SIDE CHAIN
REMARK 500 4 C B 7 0.07 SIDE CHAIN
REMARK 500 5 A A 2 0.05 SIDE CHAIN
REMARK 500 5 U B 8 0.07 SIDE CHAIN
REMARK 500 6 G A 6 0.06 SIDE CHAIN
REMARK 500 6 A A 7 0.07 SIDE CHAIN
REMARK 500 6 U B 6 0.07 SIDE CHAIN
REMARK 500 6 C B 7 0.06 SIDE CHAIN
REMARK 500 7 A A 7 0.07 SIDE CHAIN
REMARK 500 7 G A 9 0.08 SIDE CHAIN
REMARK 500 7 U B 6 0.07 SIDE CHAIN
REMARK 500 7 C B 7 0.08 SIDE CHAIN
REMARK 500 8 A A 2 0.06 SIDE CHAIN
REMARK 500 8 A A 7 0.07 SIDE CHAIN
REMARK 500 9 A A 7 0.06 SIDE CHAIN
REMARK 500 9 G A 9 0.06 SIDE CHAIN
REMARK 500 9 U B 8 0.07 SIDE CHAIN
REMARK 500 10 U B 6 0.07 SIDE CHAIN
REMARK 500 10 U B 9 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1RRR A 1 10 PDB 1RRR 1RRR 1 10
DBREF 1RRR B 1 10 PDB 1RRR 1RRR 1 10
SEQRES 1 A 10 G A A G A G A A G C
SEQRES 1 B 10 G C U U C U C U U 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 - 2 20 Bytes