Header list of 1snj.pdb file
Complete list - r 2 2 Bytes
HEADER DNA 11-MAR-04 1SNJ
TITLE SOLUTION STRUCTURE OF THE DNA THREE-WAY JUNCTION WITH THE A/C-STACKED
TITLE 2 CONFORMATION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 36-MER;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA, THREE-WAY JUNCTION, RESIDUAL DIPOLAR COUPLING, HOLLIDAY
KEYWDS 2 JUNCTION, HAMMERHEAD
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR B.WU,F.GIRARD,B.VAN BUUREN,J.SCHLEUCHER,M.TESSARI,S.WIJMENGA
REVDAT 3 02-MAR-22 1SNJ 1 REMARK
REVDAT 2 24-FEB-09 1SNJ 1 VERSN
REVDAT 1 05-APR-05 1SNJ 0
JRNL AUTH B.WU,F.GIRARD,B.VAN BUUREN,J.SCHLEUCHER,M.TESSARI,S.WIJMENGA
JRNL TITL GLOBAL STRUCTURE OF A DNA THREE-WAY JUNCTION BY SOLUTION
JRNL TITL 2 NMR: TOWARDS PREDICTION OF 3H FOLD.
JRNL REF NUCLEIC ACIDS RES. V. 32 3228 2004
JRNL REFN ISSN 0305-1048
JRNL PMID 15199171
JRNL DOI 10.1093/NAR/GKH645
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1SNJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAR-04.
REMARK 100 THE DEPOSITION ID IS D_1000021853.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.50
REMARK 210 IONIC STRENGTH : 50MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.5MM DNA THREE-WAY JUNCTION,
REMARK 210 50MM NACL, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 3
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: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 DT A 3 C5 DT A 3 C7 0.042
REMARK 500 1 DC A 5 C5' DC A 5 C4' 0.043
REMARK 500 1 DC A 8 C5' DC A 8 C4' 0.044
REMARK 500 1 DT A 12 C5 DT A 12 C7 0.054
REMARK 500 1 DT A 13 C5 DT A 13 C7 0.053
REMARK 500 1 DG A 14 C5' DG A 14 C4' 0.048
REMARK 500 1 DT A 22 C5 DT A 22 C7 0.058
REMARK 500 1 DT A 23 C5 DT A 23 C7 0.041
REMARK 500 1 DG A 24 C5' DG A 24 C4' 0.048
REMARK 500 1 DT A 25 C5 DT A 25 C7 0.047
REMARK 500 1 DT A 28 C5 DT A 28 C7 0.056
REMARK 500 1 DT A 29 C5 DT A 29 C7 0.055
REMARK 500 1 DC A 30 C5' DC A 30 C4' 0.045
REMARK 500 1 DT A 31 C5 DT A 31 C7 0.042
REMARK 500 2 DT A 3 C5 DT A 3 C7 0.039
REMARK 500 2 DT A 12 C5 DT A 12 C7 0.056
REMARK 500 2 DT A 13 C5 DT A 13 C7 0.054
REMARK 500 2 DG A 14 C5' DG A 14 C4' 0.045
REMARK 500 2 DT A 22 C5 DT A 22 C7 0.056
REMARK 500 2 DT A 23 C5 DT A 23 C7 0.045
REMARK 500 2 DT A 25 C5 DT A 25 C7 0.047
REMARK 500 2 DC A 27 C5' DC A 27 C4' 0.048
REMARK 500 2 DT A 28 C5 DT A 28 C7 0.054
REMARK 500 2 DT A 29 C5 DT A 29 C7 0.054
REMARK 500 2 DC A 30 C5' DC A 30 C4' 0.043
REMARK 500 2 DT A 31 C5 DT A 31 C7 0.039
REMARK 500 3 DT A 3 C5 DT A 3 C7 0.039
REMARK 500 3 DC A 8 C5' DC A 8 C4' 0.045
REMARK 500 3 DT A 12 C5 DT A 12 C7 0.056
REMARK 500 3 DT A 13 C5 DT A 13 C7 0.053
REMARK 500 3 DG A 14 C5' DG A 14 C4' 0.047
REMARK 500 3 DT A 22 C5 DT A 22 C7 0.058
REMARK 500 3 DT A 23 C5 DT A 23 C7 0.041
REMARK 500 3 DG A 24 C5' DG A 24 C4' 0.047
REMARK 500 3 DT A 25 C5 DT A 25 C7 0.046
REMARK 500 3 DT A 28 C5 DT A 28 C7 0.055
REMARK 500 3 DT A 29 C5 DT A 29 C7 0.058
REMARK 500 3 DT A 31 C5 DT A 31 C7 0.042
REMARK 500 4 DT A 3 C5 DT A 3 C7 0.041
REMARK 500 4 DT A 12 C5 DT A 12 C7 0.055
REMARK 500 4 DT A 13 C5 DT A 13 C7 0.053
REMARK 500 4 DG A 14 C5' DG A 14 C4' 0.046
REMARK 500 4 DT A 22 C5 DT A 22 C7 0.054
REMARK 500 4 DT A 23 C5 DT A 23 C7 0.041
REMARK 500 4 DG A 24 C5' DG A 24 C4' 0.047
REMARK 500 4 DT A 25 C5 DT A 25 C7 0.046
REMARK 500 4 DT A 28 C5 DT A 28 C7 0.056
REMARK 500 4 DT A 29 C5 DT A 29 C7 0.056
REMARK 500 4 DT A 31 C5 DT A 31 C7 0.045
REMARK 500 5 DT A 3 C5 DT A 3 C7 0.043
REMARK 500
REMARK 500 THIS ENTRY HAS 152 BOND DEVIATIONS.
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 1 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 2 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DT A 3 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DT A 3 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES
REMARK 500 1 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 DG A 4 C8 - N9 - C4 ANGL. DEV. = -3.3 DEGREES
REMARK 500 1 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DA A 6 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 DA A 6 C8 - N9 - C4 ANGL. DEV. = -3.3 DEGREES
REMARK 500 1 DG A 7 O4' - C1' - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DG A 7 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 7 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DC A 8 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DG A 9 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 9 C8 - N9 - C4 ANGL. DEV. = -3.4 DEGREES
REMARK 500 1 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 10 C8 - N9 - C4 ANGL. DEV. = -3.4 DEGREES
REMARK 500 1 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DT A 12 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DT A 13 O4' - C1' - N1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DG A 14 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 14 C8 - N9 - C4 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 DC A 15 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC A 16 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DG A 17 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 DG A 17 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES
REMARK 500 1 DG A 18 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG A 18 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 18 C8 - N9 - C4 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DC A 19 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DA A 20 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DA A 20 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DA A 20 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES
REMARK 500 1 DC A 21 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DT A 22 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DT A 23 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DT A 23 C6 - C5 - C7 ANGL. DEV. = -4.2 DEGREES
REMARK 500 1 DG A 24 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG A 24 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG A 24 C8 - N9 - C4 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DT A 25 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DG A 26 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 1 DG A 26 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 DG A 26 C8 - N9 - C4 ANGL. DEV. = -3.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 798 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 DT A 23 0.06 SIDE CHAIN
REMARK 500 3 DT A 23 0.06 SIDE CHAIN
REMARK 500 4 DT A 23 0.07 SIDE CHAIN
REMARK 500 5 DT A 23 0.06 SIDE CHAIN
REMARK 500 6 DT A 23 0.07 SIDE CHAIN
REMARK 500 8 DT A 23 0.06 SIDE CHAIN
REMARK 500 9 DT A 23 0.07 SIDE CHAIN
REMARK 500 10 DT A 23 0.06 SIDE CHAIN
REMARK 500 12 DT A 23 0.06 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1SNJ A 1 36 PDB 1SNJ 1SNJ 1 36
SEQRES 1 A 36 DC DG DT DG DC DA DG DC DG DG DC DT DT
SEQRES 2 A 36 DG DC DC DG DG DC DA DC DT DT DG DT DG
SEQRES 3 A 36 DC DT DT DC DT DG DC DA DC DG
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 - r 2 2 Bytes