USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 25 hydrogens (0 hets) HEADER DNA 17-APR-97 3REC TITLE ESCHERICHIA COLI RECA PROTEIN-BOUND DNA, NMR, 1 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*TP*A)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: D(TA) REGION OF D(TACG) RECA PROTEIN-BOUND COMPND 6 DNA SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS DEOXYRIBOSE-BASE STACKING, HOMOLOGOUS RECOMBINATION, KEYWDS 2 HOMOLOGOUS PAIRING, DEOXYRIBONUCLEIC ACID, DNA EXPDTA SOLUTION NMR AUTHOR T.NISHINAKA,Y.ITO,S.YOKOYAMA,T.SHIBATA REVDAT 2 24-FEB-09 3REC 1 VERSN REVDAT 1 22-OCT-97 3REC 0 JRNL AUTH T.NISHINAKA,Y.ITO,S.YOKOYAMA,T.SHIBATA JRNL TITL AN EXTENDED DNA STRUCTURE THROUGH DEOXYRIBOSE-BASE JRNL TITL 2 STACKING INDUCED BY RECA PROTEIN. JRNL REF PROC.NATL.ACAD.SCI.USA V. 94 6623 1997 JRNL REFN ISSN 0027-8424 JRNL PMID 9192615 JRNL DOI 10.1073/PNAS.94.13.6623 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE MATERIAL AND METHODS SECTION OF THE ABOVE REFERENCE. REMARK 4 REMARK 4 3REC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 7.1 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TRANSFERRED NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST OVERALL ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1EW1 RELATED DB: PDB REMARK 900 ENSEMBLE OF 10 STRUCTURES DBREF 3REC A 1 2 PDB 3REC 3REC 1 2 SEQRES 1 A 2 DT DA 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 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 DT O5' : rot 24:sc= 0.786 USER MOD Single : A 2 DA O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 6.823 -2.711 6.110 1.00 0.00 O ATOM 2 C5' DT A 1 7.938 -1.871 6.464 1.00 0.00 C ATOM 3 C4' DT A 1 7.452 -0.639 7.195 1.00 0.00 C ATOM 4 O4' DT A 1 6.144 -0.280 6.693 1.00 0.00 O ATOM 5 C3' DT A 1 7.285 -0.842 8.701 1.00 0.00 C ATOM 6 O3' DT A 1 7.586 0.381 9.390 1.00 0.00 O ATOM 7 C2' DT A 1 5.808 -1.150 8.845 1.00 0.00 C ATOM 8 C1' DT A 1 5.190 -0.306 7.745 1.00 0.00 C ATOM 9 N1 DT A 1 3.932 -0.849 7.204 1.00 0.00 N ATOM 10 C2 DT A 1 2.869 0.009 7.039 1.00 0.00 C ATOM 11 O2 DT A 1 2.921 1.195 7.319 1.00 0.00 O ATOM 12 N3 DT A 1 1.736 -0.576 6.530 1.00 0.00 N ATOM 13 C4 DT A 1 1.566 -1.902 6.178 1.00 0.00 C ATOM 14 O4 DT A 1 0.487 -2.283 5.733 1.00 0.00 O ATOM 15 C5 DT A 1 2.722 -2.745 6.378 1.00 0.00 C ATOM 16 C7 DT A 1 2.633 -4.196 6.026 1.00 0.00 C ATOM 17 C6 DT A 1 3.832 -2.184 6.874 1.00 0.00 C ATOM 0 H5' DT A 1 8.482 -1.579 5.566 1.00 0.00 H new ATOM 0 H5'' DT A 1 8.635 -2.425 7.093 1.00 0.00 H new ATOM 0 H4' DT A 1 8.210 0.126 7.026 1.00 0.00 H new ATOM 0 H3' DT A 1 7.935 -1.617 9.108 1.00 0.00 H new ATOM 0 H2' DT A 1 5.599 -2.211 8.709 1.00 0.00 H new ATOM 0 H2'' DT A 1 5.430 -0.875 9.829 1.00 0.00 H new ATOM 0 HO5' DT A 1 6.007 -2.170 6.066 1.00 0.00 H new ATOM 0 H1' DT A 1 4.947 0.673 8.159 1.00 0.00 H new ATOM 0 H3 DT A 1 0.931 0.035 6.397 1.00 0.00 H new ATOM 0 H71 DT A 1 3.615 -4.557 5.721 1.00 0.00 H new ATOM 0 H72 DT A 1 2.292 -4.761 6.894 1.00 0.00 H new ATOM 0 H73 DT A 1 1.927 -4.329 5.206 1.00 0.00 H new ATOM 0 H6 DT A 1 4.697 -2.812 7.024 1.00 0.00 H new ATOM 31 P DA A 2 8.546 0.352 10.679 1.00 0.00 P ATOM 32 OP1 DA A 2 9.828 0.994 10.293 1.00 0.00 O ATOM 33 OP2 DA A 2 8.551 -1.028 11.226 1.00 0.00 O ATOM 34 O5' DA A 2 7.812 1.303 11.726 1.00 0.00 O ATOM 35 C5' DA A 2 7.627 2.704 11.451 1.00 0.00 C ATOM 36 C4' DA A 2 6.387 3.214 12.150 1.00 0.00 C ATOM 37 O4' DA A 2 5.272 2.358 11.811 1.00 0.00 O ATOM 38 C3' DA A 2 6.487 3.192 13.675 1.00 0.00 C ATOM 39 O3' DA A 2 5.773 4.296 14.240 1.00 0.00 O ATOM 40 C2' DA A 2 5.817 1.883 14.043 1.00 0.00 C ATOM 41 C1' DA A 2 4.738 1.759 12.983 1.00 0.00 C ATOM 42 N9 DA A 2 4.374 0.381 12.658 1.00 0.00 N ATOM 43 C8 DA A 2 5.194 -0.720 12.626 1.00 0.00 C ATOM 44 N7 DA A 2 4.577 -1.829 12.299 1.00 0.00 N ATOM 45 C5 DA A 2 3.261 -1.433 12.101 1.00 0.00 C ATOM 46 C6 DA A 2 2.116 -2.133 11.683 1.00 0.00 C ATOM 47 N6 DA A 2 2.098 -3.444 11.435 1.00 0.00 N ATOM 48 N1 DA A 2 0.973 -1.430 11.528 1.00 0.00 N ATOM 49 C2 DA A 2 0.991 -0.115 11.777 1.00 0.00 C ATOM 50 N3 DA A 2 2.002 0.654 12.174 1.00 0.00 N ATOM 51 C4 DA A 2 3.122 -0.074 12.319 1.00 0.00 C ATOM 0 H5' DA A 2 7.539 2.863 10.376 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.499 3.266 11.785 1.00 0.00 H new ATOM 0 H4' DA A 2 6.262 4.246 11.821 1.00 0.00 H new ATOM 0 H3' DA A 2 7.511 3.271 14.041 1.00 0.00 H new ATOM 0 H2' DA A 2 6.515 1.047 14.012 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.397 1.910 15.049 1.00 0.00 H new ATOM 0 HO3' DA A 2 5.845 4.267 15.217 1.00 0.00 H new ATOM 0 H1' DA A 2 3.832 2.234 13.360 1.00 0.00 H new ATOM 0 H8 DA A 2 6.250 -0.676 12.850 1.00 0.00 H new ATOM 0 H61 DA A 2 1.234 -3.894 11.134 1.00 0.00 H new ATOM 0 H62 DA A 2 2.949 -3.996 11.546 1.00 0.00 H new ATOM 0 H2 DA A 2 0.050 0.395 11.635 1.00 0.00 H new TER 64 DA A 2 END