Header list of 1wts.pdb file
Complete list - 2 202 Bytes
HEADER RNA 26-JUN-98 1WTS
TITLE HELIX 45 (16S RRNA) FROM B. STEAROTHERMOPHILUS, NMR, MINIMIZED AVERAGE
TITLE 2 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RNA (5'-R(*GP*GP*AP*CP*CP*2MGP*GP*MA6P*MA6P*GP*GP*UP*CP*C)-
COMPND 3 3');
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: HELIX 45 STEM-LOOP;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: WITHIN THE TETRALOOP ARE THREE METHYLATED NUCLEOTIDES,
COMPND 8 N(2)-METHYLGUANOSINE AND TWO N(6),N(6)-DIMETHYLADENOSINES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: NUCLEOTIDES 3-12 CORRESPOND TO NATIVE SEQUENCE
KEYWDS RIBONUCLEIC ACID, RIBOSOME, RNA, 16S, MODIFIED NUCLEOTIDES, TETRALOOP
EXPDTA SOLUTION NMR
AUTHOR J.P.RIFE,P.B.MOORE
REVDAT 3 02-MAR-22 1WTS 1 REMARK LINK
REVDAT 2 24-FEB-09 1WTS 1 VERSN
REVDAT 1 27-JAN-99 1WTS 0
JRNL AUTH J.P.RIFE,P.B.MOORE
JRNL TITL THE STRUCTURE OF A METHYLATED TETRALOOP IN 16S RIBOSOMAL
JRNL TITL 2 RNA.
JRNL REF STRUCTURE V. 6 747 1998
JRNL REFN ISSN 0969-2126
JRNL PMID 9655826
JRNL DOI 10.1016/S0969-2126(98)00076-8
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1WTS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000177232.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 50 MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : WATER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; 1H-31P HCOSY; 1H
REMARK 210 -31P HTOCSY; 1H-31P HTOCSY-NOESY;
REMARK 210 1H-13C HMQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY 500; UNITYPLUS 600; OMEGA
REMARK 210 500
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; GE
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : TORSIONAL ANGLE MOLECULAR
REMARK 210 DYNAMICS, MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NO RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS REPRESENTATIVE MODEL WAS DETERMINED WITH A VARIETY OF
REMARK 210 TWO-DIMENSIONAL HOMONUCLEAR AND HETERONUCLEAR NMR SPECTROSCOPY
REMARK 210 ON AN UNLABELED MOLECULE.
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 HO2' G A 1 O4' G A 2 1.57
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 G A 2 N1 - C2 - N3 ANGL. DEV. = 4.1 DEGREES
REMARK 500 G A 2 N3 - C2 - N2 ANGL. DEV. = -6.1 DEGREES
REMARK 500 A A 3 C3' - C2' - C1' ANGL. DEV. = -4.5 DEGREES
REMARK 500 C A 4 C6 - N1 - C2 ANGL. DEV. = -2.8 DEGREES
REMARK 500 C A 5 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 C A 5 C6 - N1 - C2 ANGL. DEV. = -2.5 DEGREES
REMARK 500 C A 5 N3 - C2 - O2 ANGL. DEV. = -4.2 DEGREES
REMARK 500 C A 5 N3 - C4 - N4 ANGL. DEV. = -4.5 DEGREES
REMARK 500 G A 7 N1 - C2 - N3 ANGL. DEV. = 3.7 DEGREES
REMARK 500 G A 7 N3 - C2 - N2 ANGL. DEV. = -5.6 DEGREES
REMARK 500 G A 7 N1 - C6 - O6 ANGL. DEV. = -4.4 DEGREES
REMARK 500 G A 10 C5' - C4' - O4' ANGL. DEV. = 6.0 DEGREES
REMARK 500 G A 10 N3 - C2 - N2 ANGL. DEV. = -5.2 DEGREES
REMARK 500 G A 10 N1 - C6 - O6 ANGL. DEV. = -3.6 DEGREES
REMARK 500 G A 11 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES
REMARK 500 G A 11 N1 - C2 - N3 ANGL. DEV. = 3.7 DEGREES
REMARK 500 G A 11 N1 - C6 - O6 ANGL. DEV. = -3.8 DEGREES
REMARK 500 C A 13 N3 - C4 - C5 ANGL. DEV. = 2.8 DEGREES
REMARK 500 C A 14 O4' - C1' - N1 ANGL. DEV. = 9.8 DEGREES
REMARK 500 C A 14 N3 - C4 - C5 ANGL. DEV. = 2.8 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1WTT RELATED DB: PDB
REMARK 900 ENSEMBLE OF 11 STRUCTURES
DBREF 1WTS A 1 14 PDB 1WTS 1WTS 1 14
SEQRES 1 A 14 G G A C C 2MG G MA6 MA6 G G U C
SEQRES 2 A 14 C
MODRES 1WTS 2MG A 6 G 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
MODRES 1WTS MA6 A 8 A 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
MODRES 1WTS MA6 A 9 A 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
HET 2MG A 6 37
HET MA6 A 8 39
HET MA6 A 9 39
HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
HETNAM MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
FORMUL 1 2MG C11 H16 N5 O8 P
FORMUL 1 MA6 2(C12 H18 N5 O7 P)
LINK O3' C A 5 P 2MG A 6 1555 1555 1.62
LINK O3' 2MG A 6 P G A 7 1555 1555 1.61
LINK O3' G A 7 P MA6 A 8 1555 1555 1.62
LINK O3' MA6 A 8 P MA6 A 9 1555 1555 1.61
LINK O3' MA6 A 9 P G A 10 1555 1555 1.61
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