Header list of 1jox.pdb file
Complete list - b 23 2 Bytes
HEADER RNA 31-JUL-01 1JOX
TITLE NMR STRUCTURE OF THE LP5.1 HAIRPIN FROM BACILLUS RNASE P RNA REFINED
TITLE 2 WITH RESIDUAL DIPOLAR COUPLINGS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-R(*GP*GP*CP*GP*GP*UP*GP*CP*UP*GP*AP*GP*AP*UP*GP*CP*CP*CP
COMPND 3 *GP*UP*C)-3';
COMPND 4 CHAIN: A;
COMPND 5 ENGINEERED: YES;
COMPND 6 OTHER_DETAILS: PL5.1 HAIRPIN FROM RNASE P RNA
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: IN VITRO TRANSCRIPTION
KEYWDS RIBONUCLEIC ACID, RNASE P, HAIRPIN, RESIDUAL DIPOLAR COUPLING
KEYWDS 2 REFINEMENT, UGNRAU, RNA
EXPDTA SOLUTION NMR
NUMMDL 24
AUTHOR T.C.LEEPER,F.J.SCHMIDT,S.R.VAN DOREN
REVDAT 4 23-FEB-22 1JOX 1 REMARK
REVDAT 3 24-FEB-09 1JOX 1 VERSN
REVDAT 2 01-APR-03 1JOX 1 JRNL
REVDAT 1 01-MAY-02 1JOX 0
JRNL AUTH T.C.LEEPER,M.B.MARTIN,H.KIM,S.COX,V.SEMENCHENKO,F.J.SCHMIDT,
JRNL AUTH 2 S.R.VAN DOREN
JRNL TITL STRUCTURE OF THE UGAGAU HEXALOOP THAT BRACES BACILLUS RNASE
JRNL TITL 2 P FOR ACTION.
JRNL REF NAT.STRUCT.BIOL. V. 9 397 2002
JRNL REFN ISSN 1072-8368
JRNL PMID 11927952
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0
REMARK 3 AUTHORS : BRUNGER ET. AL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESIDUAL DIPOLAR COUPLING REFINEMENT
REMARK 4
REMARK 4 1JOX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-AUG-01.
REMARK 100 THE DEPOSITION ID IS D_1000014016.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 277; 298; 298; 277; 298
REMARK 210 PH : 5.5; 5.5; 5.5; 5.5; 5.5; 5.5
REMARK 210 IONIC STRENGTH : 20 MM SODIUM PHOSPHATE; 20 MM
REMARK 210 SODIUM PHOSPHATE; 20 MM SODIUM
REMARK 210 PHOSPHATE; 20 MM SODIUM
REMARK 210 PHOSPHATE; 20 MM SODIUM
REMARK 210 PHOSPHATE; 20 MM SODIUM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT;
REMARK 210 AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.0 MM PL5.1 HAIRPIN RNA U
REMARK 210 -15N,13C, 20MM PHOSPHATE BUFFER
REMARK 210 NA, 100% D2O; 1.0 MM PL5.1
REMARK 210 HAIRPIN RNA U-15N,13C, 20MM
REMARK 210 PHOSPHATE BUFFER NA, 8% H2O 92%
REMARK 210 D2O; 2.5 MM PL5.1 HAIRPIN RNA U-
REMARK 210 15N,13C U AND A RESIDUES ONLY,
REMARK 210 20MM PHOSPHATE BUFFER NA, 100%
REMARK 210 D2O; 1.8 MM PL5.1 HAIRPIN RNA U-
REMARK 210 15N,13C A, C, AND G RESIDUES
REMARK 210 ONLY, 20MM PHOSPHATE BUFFER NA,
REMARK 210 100% D2O; 1.8 MM PL5.1 HAIRPIN
REMARK 210 RNA U-15N,13C A, C, AND G
REMARK 210 RESIDUES ONLY, 20MM PHOSPHATE
REMARK 210 BUFFER NA, 8% H2O 92% D2O; 1.8
REMARK 210 MM PL5.1 HAIRPIN RNA U-15N,13C A,
REMARK 210 C, AND G RESIDUES ONLY, 20MM
REMARK 210 PHOSPHATE BUFFER NA, 100% D2O
REMARK 210 WITH 5% PEG/HEXANOL FOR
REMARK 210 ORIENTATION
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 13C-SEPARATED-NOESY (MIXING
REMARK 210 TIMES OF 200 AND 250 MS); NOESY
REMARK 210 (MIXING TIMES OF 80 AND 140 MS);
REMARK 210 HCCH-TOCSY; HCCH-COSY; IPAP-HSQC;
REMARK 210 13C-HETERO-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS 1.0
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 24
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 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: 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 H2' C A 8 O4' U A 9 1.43
REMARK 500 H2' U A 14 O4' G A 15 1.44
REMARK 500 HO2' C A 8 O5' U A 9 1.47
REMARK 500 H21 G A 4 O2 C A 18 1.48
REMARK 500 O2' G A 12 H2' A A 13 1.52
REMARK 500 H21 G A 1 O2 C A 21 1.56
REMARK 500 O6 G A 5 H41 C A 17 1.57
REMARK 500 H4' G A 5 O5' U A 6 1.57
REMARK 500 HO2' G A 1 O5' G A 2 1.58
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 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.2 DEGREES
REMARK 500 1 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 C A 21 O4' - C4' - C3' ANGL. DEV. = -7.8 DEGREES
REMARK 500 2 G A 10 C1' - O4' - C4' ANGL. DEV. = -5.2 DEGREES
REMARK 500 2 A A 11 C3' - C2' - C1' ANGL. DEV. = -4.5 DEGREES
REMARK 500 2 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.4 DEGREES
REMARK 500 3 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.3 DEGREES
REMARK 500 3 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES
REMARK 500 3 C A 21 O4' - C4' - C3' ANGL. DEV. = -7.8 DEGREES
REMARK 500 4 G A 10 C1' - O4' - C4' ANGL. DEV. = -5.0 DEGREES
REMARK 500 4 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES
REMARK 500 5 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.7 DEGREES
REMARK 500 5 C A 21 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES
REMARK 500 6 G A 10 C1' - O4' - C4' ANGL. DEV. = -5.2 DEGREES
REMARK 500 6 C A 21 C3' - C2' - C1' ANGL. DEV. = -4.3 DEGREES
REMARK 500 7 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.6 DEGREES
REMARK 500 7 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES
REMARK 500 7 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.2 DEGREES
REMARK 500 8 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.3 DEGREES
REMARK 500 8 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.4 DEGREES
REMARK 500 9 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.5 DEGREES
REMARK 500 9 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.5 DEGREES
REMARK 500 10 G A 10 C1' - O4' - C4' ANGL. DEV. = -5.4 DEGREES
REMARK 500 10 A A 11 C3' - C2' - C1' ANGL. DEV. = -4.5 DEGREES
REMARK 500 10 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.4 DEGREES
REMARK 500 11 G A 10 C1' - O4' - C4' ANGL. DEV. = -5.0 DEGREES
REMARK 500 11 A A 11 C3' - C2' - C1' ANGL. DEV. = -4.3 DEGREES
REMARK 500 12 A A 11 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES
REMARK 500 12 C A 21 C3' - C2' - C1' ANGL. DEV. = -4.5 DEGREES
REMARK 500 13 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.4 DEGREES
REMARK 500 13 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES
REMARK 500 13 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.6 DEGREES
REMARK 500 14 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.3 DEGREES
REMARK 500 14 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.4 DEGREES
REMARK 500 14 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.4 DEGREES
REMARK 500 15 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.1 DEGREES
REMARK 500 15 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.5 DEGREES
REMARK 500 16 A A 11 C4' - C3' - C2' ANGL. DEV. = -6.2 DEGREES
REMARK 500 16 A A 11 C3' - C2' - C1' ANGL. DEV. = -4.3 DEGREES
REMARK 500 16 C A 21 O4' - C4' - C3' ANGL. DEV. = -7.5 DEGREES
REMARK 500 17 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.8 DEGREES
REMARK 500 17 A A 11 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 17 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.0 DEGREES
REMARK 500 18 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.6 DEGREES
REMARK 500 18 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES
REMARK 500 18 C A 21 O4' - C4' - C3' ANGL. DEV. = -8.5 DEGREES
REMARK 500 19 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.4 DEGREES
REMARK 500 19 A A 11 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES
REMARK 500 20 G A 10 C1' - O4' - C4' ANGL. DEV. = -4.9 DEGREES
REMARK 500 20 A A 11 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 61 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 5 0.06 SIDE CHAIN
REMARK 500 4 C A 21 0.07 SIDE CHAIN
REMARK 500 6 G A 5 0.07 SIDE CHAIN
REMARK 500 11 C A 21 0.07 SIDE CHAIN
REMARK 500 12 G A 5 0.06 SIDE CHAIN
REMARK 500 13 G A 5 0.08 SIDE CHAIN
REMARK 500 14 G A 5 0.07 SIDE CHAIN
REMARK 500 15 G A 5 0.06 SIDE CHAIN
REMARK 500 16 C A 21 0.06 SIDE CHAIN
REMARK 500 17 U A 14 0.07 SIDE CHAIN
REMARK 500 19 G A 2 0.08 SIDE CHAIN
REMARK 500 19 G A 7 0.05 SIDE CHAIN
REMARK 500 22 G A 5 0.07 SIDE CHAIN
REMARK 500 24 C A 3 0.07 SIDE CHAIN
REMARK 500 24 G A 5 0.06 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1JP0 RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF THE LP5.1 HAIRPIN FROM BACILLUS RNASE P RNA
REMARK 900 REFINED WITHOUT RESIDUAL DIPOLAR COUPLINGS.
DBREF 1JOX A 1 21 PDB 1JOX 1JOX 1 21
SEQRES 1 A 21 G G C G G U G C U G A G A
SEQRES 2 A 21 U G C C C G U C
CRYST1 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 23 2 Bytes