Header list of 1g1n.pdb file
Complete list - b 23 2 Bytes
HEADER DNA 13-OCT-00 1G1N TITLE NICKED DECAMER DNA WITH PEG6 TETHER, NMR, 30 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(P*GP*CP*GP*TP*T)-3'; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 5'-D(*GP*TP*CP*GP*C)-3'; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: 5'-D(P*GP*CP*GP*AP*CP*AP*AP*CP*GP*C)-3'; COMPND 11 CHAIN: C; COMPND 12 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES; SOURCE 5 MOL_ID: 3; SOURCE 6 SYNTHETIC: YES KEYWDS NICKED DUPLEX DNA, PEG6 TETHER, DNA EXPDTA SOLUTION NMR NUMMDL 30 AUTHOR W.BOCIAN,L.KOZERSKI,A.P.MAZUREK,R.KAWECKI REVDAT 4 23-FEB-22 1G1N 1 REMARK LINK REVDAT 3 24-FEB-09 1G1N 1 VERSN REVDAT 2 01-APR-03 1G1N 1 JRNL REVDAT 1 14-MAR-01 1G1N 0 JRNL AUTH L.KOZERSKI,A.P.MAZUREK,R.KAWECKI,W.BOCIAN,P.KRAJEWSKI, JRNL AUTH 2 E.BEDNAREK,J.SITKOWSKI,M.P.WILLIAMSON,A.J.MOIR,P.E.HANSEN JRNL TITL A NICKED DUPLEX DECAMER DNA WITH A PEG(6) TETHER. JRNL REF NUCLEIC ACIDS RES. V. 29 1132 2001 JRNL REFN ISSN 0305-1048 JRNL PMID 11222763 JRNL DOI 10.1093/NAR/29.5.1132 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER 98.0 REMARK 3 AUTHORS : MSI INSIGHT II PACKAGE REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 514 RESTRAINTS, 285 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 175 REMARK 3 DIHEDRAL ANGLE RESTRAINTS, 54 DISTANCE RESTRAINTS FROM HYDROGEN REMARK 3 BONDS. THE NOE-DERIVED DISTANCE CONSTRAINTS WERE DERIVED FROM 2D- REMARK 3 NOESY SPECTRA (MIX. TIMES 50, 75, 100 AND 150 MS), USING THE REMARK 3 ITERATIVE RELAXATION MATRIX ANALYSIS PROCEDURE. THE FINAL REMARK 3 STRUCTURES WERE DERIVED BY AVERAGING COORDINATES OF 100 REMARK 3 STRUCTURES OBTAINED FROM IRMA CYCLES AND SUBSEQUENT 350 PS REMARK 3 TRAJECTORY OF RESTRAINED MOLECULAR DYNAMICS AND ENERGY REMARK 3 MINIMISATION. R FACTOR VALUE: 0.41 +/- 0.01; R(1/6) VALUE: REMARK 3 0.0045 +/- 0.0001; RMSD VALUE: 1.22 +/- 0.51; THE R AND R(1/6) - REMARK 3 FACTORS ARE DEFINED: R = SUM{|I(OBS) - I(CALC)|} / SUM{|I(OBS)|} REMARK 3 R(1/6)=SQR(SUM{|I(OBS)^(1/6) - I(CALC)^(1/6)|}^2) / SUM{I(OBS)^ REMARK 3 (1/6)} WHERE I(OBS) AND I(CALC) ARE THE OBSERVED AND THE REMARK 3 CALCULATED NOE INTENSITES. REMARK 4 REMARK 4 1G1N COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-OCT-00. REMARK 100 THE DEPOSITION ID IS D_1000012121. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283; 300 REMARK 210 PH : 7.0; 7.0 REMARK 210 IONIC STRENGTH : 152 MM OF MONOVALENT CATIONS; REMARK 210 152 MM OF MONOVALENT CATIONS REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 1.5 MM DNA; PHOSPHATE BUFFER (38 REMARK 210 MM NACL, 38 MM K3PO4); 1.5 MM REMARK 210 DNA; PHOSPHATE BUFFER (38 MM REMARK 210 NACL, 38 MM K3PO4) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; E-COSY; HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : IRMA 98.0, FELIX 98.0, VNMR 6.1B REMARK 210 METHOD USED : SIMULATED ANNEALING, RESTRAINED REMARK 210 MOLECULAR DYNAMICS, ITERATIVE REMARK 210 RELAXATION MATRIX ANALYSIS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 350 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 6 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR AND HETERONUCLEAR TECHNIQUES 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C 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 DG A 1 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES REMARK 500 1 DT A 4 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 DT A 5 C5' - C4' - O4' ANGL. DEV. = 9.3 DEGREES REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = -5.3 DEGREES REMARK 500 1 DG B 6 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES REMARK 500 1 DT B 7 O4' - C4' - C3' ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DT B 7 C5' - C4' - O4' ANGL. DEV. = 13.5 DEGREES REMARK 500 1 DT B 7 C4' - C3' - C2' ANGL. DEV. = -5.0 DEGREES REMARK 500 1 DG B 9 O4' - C1' - N9 ANGL. DEV. = 5.3 DEGREES REMARK 500 1 DC B 10 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES REMARK 500 1 DC C 2 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 1 DG C 3 O4' - C4' - C3' ANGL. DEV. = 6.7 DEGREES REMARK 500 1 DG C 3 C4' - C3' - C2' ANGL. DEV. = -4.7 DEGREES REMARK 500 1 DG C 3 O4' - C1' - C2' ANGL. DEV. = -5.0 DEGREES REMARK 500 1 DG C 3 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 1 DC C 5 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 1 DA C 7 O4' - C4' - C3' ANGL. DEV. = 5.5 DEGREES REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES REMARK 500 2 DT A 4 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES REMARK 500 2 DT A 5 C5' - C4' - O4' ANGL. DEV. = 9.1 DEGREES REMARK 500 2 DT A 5 O4' - C1' - N1 ANGL. DEV. = -5.3 DEGREES REMARK 500 2 DG B 6 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 DT B 7 O4' - C4' - C3' ANGL. DEV. = 5.3 DEGREES REMARK 500 2 DT B 7 C5' - C4' - O4' ANGL. DEV. = 13.4 DEGREES REMARK 500 2 DT B 7 C4' - C3' - C2' ANGL. DEV. = -5.0 DEGREES REMARK 500 2 DG B 9 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES REMARK 500 2 DC B 10 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 2 DC C 2 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES REMARK 500 2 DG C 3 O4' - C4' - C3' ANGL. DEV. = 6.8 DEGREES REMARK 500 2 DG C 3 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES REMARK 500 2 DG C 3 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES REMARK 500 2 DC C 5 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES REMARK 500 2 DA C 7 O4' - C4' - C3' ANGL. DEV. = 5.4 DEGREES REMARK 500 3 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES REMARK 500 3 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES REMARK 500 3 DT A 5 C5' - C4' - O4' ANGL. DEV. = 8.7 DEGREES REMARK 500 3 DT A 5 O4' - C1' - N1 ANGL. DEV. = -6.0 DEGREES REMARK 500 3 DG B 6 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 3 DT B 7 O4' - C4' - C3' ANGL. DEV. = 5.3 DEGREES REMARK 500 3 DT B 7 C5' - C4' - O4' ANGL. DEV. = 13.4 DEGREES REMARK 500 3 DT B 7 C4' - C3' - C2' ANGL. DEV. = -5.2 DEGREES REMARK 500 3 DG B 9 O4' - C1' - N9 ANGL. DEV. = 5.7 DEGREES REMARK 500 3 DC B 10 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES REMARK 500 3 DC C 2 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES REMARK 500 3 DG C 3 O4' - C4' - C3' ANGL. DEV. = 7.0 DEGREES REMARK 500 3 DG C 3 C4' - C3' - C2' ANGL. DEV. = -5.1 DEGREES REMARK 500 3 DG C 3 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES REMARK 500 3 DA C 4 O4' - C4' - C3' ANGL. DEV. = 3.8 DEGREES REMARK 500 3 DC C 5 O4' - C4' - C3' ANGL. DEV. = 3.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 505 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 DG A 3 0.08 SIDE CHAIN REMARK 500 1 DC B 10 0.07 SIDE CHAIN REMARK 500 1 DG C 3 0.06 SIDE CHAIN REMARK 500 1 DA C 7 0.09 SIDE CHAIN REMARK 500 2 DG A 3 0.08 SIDE CHAIN REMARK 500 2 DC B 10 0.07 SIDE CHAIN REMARK 500 2 DG C 3 0.07 SIDE CHAIN REMARK 500 2 DA C 7 0.08 SIDE CHAIN REMARK 500 2 DG C 9 0.07 SIDE CHAIN REMARK 500 3 DG B 6 0.06 SIDE CHAIN REMARK 500 3 DT B 7 0.06 SIDE CHAIN REMARK 500 3 DC B 10 0.07 SIDE CHAIN REMARK 500 3 DG C 3 0.09 SIDE CHAIN REMARK 500 3 DA C 7 0.07 SIDE CHAIN REMARK 500 4 DG A 3 0.08 SIDE CHAIN REMARK 500 4 DC B 10 0.10 SIDE CHAIN REMARK 500 4 DG C 3 0.06 SIDE CHAIN REMARK 500 4 DA C 7 0.07 SIDE CHAIN REMARK 500 4 DG C 9 0.10 SIDE CHAIN REMARK 500 5 DG A 3 0.08 SIDE CHAIN REMARK 500 5 DC B 10 0.09 SIDE CHAIN REMARK 500 5 DG C 3 0.06 SIDE CHAIN REMARK 500 5 DA C 7 0.08 SIDE CHAIN REMARK 500 5 DG C 9 0.09 SIDE CHAIN REMARK 500 6 DG A 3 0.08 SIDE CHAIN REMARK 500 6 DC B 10 0.09 SIDE CHAIN REMARK 500 6 DG C 3 0.06 SIDE CHAIN REMARK 500 6 DA C 7 0.07 SIDE CHAIN REMARK 500 6 DG C 9 0.10 SIDE CHAIN REMARK 500 7 DG A 3 0.08 SIDE CHAIN REMARK 500 7 DT B 7 0.06 SIDE CHAIN REMARK 500 7 DC B 10 0.09 SIDE CHAIN REMARK 500 7 DG C 3 0.07 SIDE CHAIN REMARK 500 7 DA C 7 0.08 SIDE CHAIN REMARK 500 7 DG C 9 0.08 SIDE CHAIN REMARK 500 8 DG A 3 0.08 SIDE CHAIN REMARK 500 8 DT B 7 0.06 SIDE CHAIN REMARK 500 8 DC B 10 0.09 SIDE CHAIN REMARK 500 8 DG C 3 0.07 SIDE CHAIN REMARK 500 8 DA C 7 0.08 SIDE CHAIN REMARK 500 8 DG C 9 0.08 SIDE CHAIN REMARK 500 9 DG A 3 0.08 SIDE CHAIN REMARK 500 9 DC B 10 0.09 SIDE CHAIN REMARK 500 9 DG C 3 0.06 SIDE CHAIN REMARK 500 9 DA C 7 0.07 SIDE CHAIN REMARK 500 9 DG C 9 0.10 SIDE CHAIN REMARK 500 10 DT B 7 0.06 SIDE CHAIN REMARK 500 10 DC B 8 0.07 SIDE CHAIN REMARK 500 10 DC B 10 0.07 SIDE CHAIN REMARK 500 10 DG C 3 0.07 SIDE CHAIN REMARK 500 REMARK 500 THIS ENTRY HAS 157 PLANE DEVIATIONS. 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 PE6 C 11 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PE6 C 12 DBREF 1G1N A 1 5 PDB 1G1N 1G1N 1 5 DBREF 1G1N B 6 10 PDB 1G1N 1G1N 6 10 DBREF 1G1N C 1 10 PDB 1G1N 1G1N 1 10 SEQRES 1 A 5 DG DC DG DT DT SEQRES 1 B 5 DG DT DC DG DC SEQRES 1 C 10 DG DC DG DA DC DA DA DC DG DC HET PE6 C 11 46 HET PE6 C 12 46 HETNAM PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL FORMUL 4 PE6 2(C12 H27 O10 P) LINK P DG A 1 O20 PE6 C 11 1555 1555 1.62 LINK O3' DC B 10 P1 PE6 C 12 1555 1555 1.62 LINK P DG C 1 O20 PE6 C 12 1555 1555 1.62 LINK O3' DC C 10 P1 PE6 C 11 1555 1555 1.61 SITE 1 AC1 2 DG A 1 DC C 10 SITE 1 AC2 2 DC B 10 DG C 1 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 - b 23 2 Bytes