Header list of 1xsu.pdb file
Complete list - 2 202 Bytes
HEADER RNA 20-OCT-04 1XSU
TITLE SOLUTION STRUCTURE OF E.COLI RNASE P RNA P4 STEM, U69C/C70U MUTATION,
TITLE 2 COMPLEXED WITH COBALT (III) HEXAMMINE.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RNA (27-MER);
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: RNASE P RNA P4 STEM;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: ENZYMATICALLY SYNTHESIZED FROM DNA OLIGONUCLEOTIDE
SOURCE 4 TEMPLATE NY T7 RNA POLYMERASE
KEYWDS RIBONUCLEASE P RNA, RIBOZYME, TRANSFER RNA PROCESSING, P4 STEM,
KEYWDS 2 U69C/C70U MUTANT, METAL BINDING SITE, METAL COMPLEX, COBALT (III)
KEYWDS 3 HEXAMMINE COMPLEX, RNA
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR M.SCHMITZ
REVDAT 3 02-MAR-22 1XSU 1 REMARK
REVDAT 2 24-FEB-09 1XSU 1 VERSN
REVDAT 1 28-DEC-04 1XSU 0
JRNL AUTH M.SCHMITZ
JRNL TITL CHANGE OF RNASE P RNA FUNCTION BY SINGLE BASE MUTATION
JRNL TITL 2 CORRELATES WITH PERTURBATION OF METAL ION BINDING IN P4 AS
JRNL TITL 3 DETERMINED BY NMR SPECTROSCOPY
JRNL REF NUCLEIC ACIDS RES. V. 32 6358 2004
JRNL REFN ISSN 0305-1048
JRNL PMID 15576680
JRNL DOI 10.1093/NAR/GKH961
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 1.2, X-PLOR 3.1
REMARK 3 AUTHORS : BRUKER (XWINNMR), A. BRUENGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE AVERAGE STRUCTURE IS BASED ON THE
REMARK 3 SUPERPOSITION OF 18 STRUCTURES AFTER REFINEMENT. THE AVERAGE RMS
REMARK 3 DEVIATION BETWEEN THE ENSEMBLE AND THE AVERAGE STRUCTURE IS 1.87
REMARK 3 ANGSTROM. A TOTAL OF 261 NOE-DERIVED DISTANCE CONSTRAINTS, 246
REMARK 3 DIHEDRAL CONSTRAINTS AND 48 DISTANCE CONSTRAINTS FROM HYDROGEN
REMARK 3 BONDS WERE USED IN REFINEMENT. 12 NOE DERIVED INTERMOLECULAR
REMARK 3 DISTANCE CONSTRAINTS WERE USED TO LOCALIZE THE BOUND COBALT (III)
REMARK 3 HEXAMMINE.
REMARK 4
REMARK 4 1XSU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-OCT-04.
REMARK 100 THE DEPOSITION ID IS D_1000030727.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288; 288
REMARK 210 PH : 6.4; 6.4
REMARK 210 IONIC STRENGTH : 100 MM NACL; 100 MM NACL, 6 MM
REMARK 210 CO(NH3)6CL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM P4 U69C/C70U RNA; 100MM
REMARK 210 NACL; 10MM PHOSPHATE BUFFER; 90%
REMARK 210 H2O, 10% D2O; 2MM P4 U69C/C70U
REMARK 210 RNA; 100MM NACL; 10MM PHOSPHATE
REMARK 210 BUFFER; 100% D2O; 2MM P4 U69C/
REMARK 210 C70U RNA; 100MM NACL; 6MM
REMARK 210 HEXAMMINE COBALT CHLORIDE; 10MM
REMARK 210 PHOSPHATE BUFFER; 90% H2O, 10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 31P-1H
REMARK 210 -HETERO-COSY; 31P-1H-HETERO-
REMARK 210 TOCSY-NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.1, X-PLOR 3.1
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210 AND SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR
REMARK 210 TECHNIQUES AS WELL AS 13C AND 31P HETERONUCLEAR EXPERIMENTS
REMARK 210 PERFORMED AT NATURAL ABUNDANCE. INTERMOLECULAR NOE CROSSPEAKS
REMARK 210 BETWEEN RNA PROTONS AND COBALT (III) HEXAMMINE PROTONS AND
REMARK 210 INTERMOLECULAR DISTANCE CONSTRAINTS DERIVED THEREOF WERE USED TO
REMARK 210 DETERMINE THE SITE OF COBALT (III) HEXAMMINE BINDING.
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 H41 C A 12 O6 G A 17 1.59
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO A 28
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1F6X RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF WILDTYPE RNASE P RNA P4 OLIGORIBONUCLEOTIDE
REMARK 900 RELATED ID: 1F78 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF WILDTYPE RNASE P RNA P4 OLIGORIBONUCLEOTIDE,
REMARK 900 COMPLEXED WITH COBALT (III) HEXAMMINE
REMARK 900 RELATED ID: 1F6Z RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF C70U MUTANT RNASE P RNA P4 OLIGORIBONUCLEOTIDE
REMARK 900 RELATED ID: 1F79 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF C70U MUTANT RNASE P RNA P4
REMARK 900 OLIGORIBONUCLEOTIDE, COMPLEXED WITH COBALT (III) HEXAMMINE
REMARK 900 RELATED ID: 1XST RELATED DB: PDB
REMARK 900 U69A MUTATION
DBREF 1XSU A 1 27 PDB 1XSU 1XSU 1 27
SEQRES 1 A 27 G G A A G C U C G G U C U
SEQRES 2 A 27 U C G G A C C G G C U U C
SEQRES 3 A 27 C
HET NCO A 28 25
HETNAM NCO COBALT HEXAMMINE(III)
FORMUL 2 NCO CO H18 N6 3+
SITE 1 AC1 3 G A 9 G A 10 C A 19
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 - 2 202 Bytes