HEADER DEOXYRIBONUCLEIC ACID 18-AUG-88 UDB004 TITLE SELF BASE PAIRING IN A COMPLEMENTARY DEOXY-DINUCLEOSIDE TITLE 2 MONOPHOSPHATE DUPLEX: CRYSTAL AND MOLECULAR STRUCTURE OF TITLE 3 DEOXYCYTIDYLYL-(3'-5')-DEOXYGUANOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA (5'-D(*CP*G)-3'); COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS U-DNA, DOUBLE HELIX, PARALLEL HELIX EXPDTA X-RAY DIFFRACTION AUTHOR W.B.T.CRUSE,E.EGERT,O.KENNARD,G.B.SALA,S.A.SALISBURY, AUTHOR 2 M.A.VISWAMITRA REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH W.B.T.CRUSE,E.EGERT,O.KENNARD,G.B.SALA, JRNL AUTH 2 S.A.SALISBURY,M.A.VISWAMITRA JRNL TITL SELF BASE PAIRING IN A COMPLEMENTARY JRNL TITL 2 DEOXY-DINUCLEOSIDE MONOPHOSPHATE DUPLEX: CRYSTAL JRNL TITL 3 AND MOLECULAR STRUCTURE OF JRNL TITL 4 DEOXYCYTIDYLYL-(3'-5')-DEOXYGUANOSINE JRNL REF BIOCHEMISTRY V. 22 1833 1983 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 0.90 ANGSTROM. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELX-76 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 0.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 3.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.060 REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 38 REMARK 3 HETEROGEN ATOMS : 1 REMARK 3 SOLVENT ATOMS : 3 REMARK 3 REMARK 3 MODEL REFINEMENT. REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL REMARK 3 NUMBER OF RESTRAINTS : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 ANGLE DISTANCES (A) : NULL REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED: NULL REMARK 3 REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL REMARK 3 SPECIAL CASE: NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 106 REMARK 106 ALL HYDROGEN BONDS BETWEEN BASE PAIRS NOT MENTIONED IN REMARK 106 REMARKS 102 AND 103 FOLLOW THE CONVENTIONAL WATSON-CRICK REMARK 106 HYDROGEN BONDING PATTERN. THEY HAVE NOT BEEN PRESENTED ON REMARK 106 *CONECT* RECORDS IN THIS ENTRY. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : 4.00 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5400 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : SYNTEX P21 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2367 REMARK 200 RESOLUTION RANGE HIGH (A) : 0.900 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: ACETONE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,1/2+Z REMARK 290 3555 1/2-Y,1/2+X,3/4+Z REMARK 290 4555 1/2+Y,1/2-X,1/4+Z REMARK 290 5555 1/2-X,1/2+Y,3/4-Z REMARK 290 6555 1/2+X,1/2-Y,1/4-Z REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,1/2-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 22.91300 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 5.53900 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 5.53900 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 34.36950 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 5.53900 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 5.53900 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 11.45650 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 5.53900 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 5.53900 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 34.36950 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 5.53900 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 5.53900 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 11.45650 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 22.91300 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE 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 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 350 BIOMT1 2 0.000000 -1.000000 0.000000 22.15600 REMARK 350 BIOMT2 2 -1.000000 0.000000 0.000000 22.15600 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 68.73900 SEQRES 1 A 2 C G FTNOTE 1 THESE ATOMS ARE DISORDERED. HET NH4 A 3 1 HETNAM NH4 AMMONIUM ION FORMUL 2 NH4 H4 N1 1+ FORMUL 3 HOH *3(H2 O1) CRYST1 11.078 11.078 45.826 90.00 90.00 90.00 P 43 21 2 8 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 0.090269 0.000000 0.000000 0.00000 SCALE2 0.000000 0.090269 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021822 0.00000 ATOM 1 O5* C A 1 5.085 6.758 35.575 1.00 10.00 O ATOM 2 C5* C A 1 5.645 5.919 36.560 1.00 10.00 C ATOM 3 C4* C A 1 6.635 6.674 37.444 1.00 10.00 C ATOM 4 O4* C A 1 7.799 7.012 36.661 1.00 10.00 O ATOM 5 C3* C A 1 6.078 7.966 38.004 1.00 10.00 C ATOM 6 O3* C A 1 6.626 8.150 39.328 1.00 10.00 O ATOM 7 C2* C A 1 6.645 8.999 37.069 1.00 10.00 C ATOM 8 C1* C A 1 7.995 8.402 36.734 1.00 10.00 C ATOM 9 N1 C A 1 8.521 8.856 35.451 1.00 10.00 N ATOM 10 C2 C A 1 9.559 9.710 35.433 1.00 10.00 C ATOM 11 O2 C A 1 10.177 10.040 36.455 1.00 10.00 O ATOM 12 N3 C A 1 9.957 10.253 34.218 1.00 10.00 N ATOM 13 C4 C A 1 9.288 9.966 33.096 1.00 10.00 C ATOM 14 N4 C A 1 9.709 10.530 31.982 1.00 10.00 N ATOM 15 C5 C A 1 8.189 9.091 33.137 1.00 10.00 C ATOM 16 C6 C A 1 7.847 8.567 34.301 1.00 10.00 C ATOM 17 P G A 2 5.862 9.045 40.400 1.00 10.00 P ATOM 18 O1P G A 2 6.638 8.936 41.651 1.00 10.00 O ATOM 19 O2P G A 2 4.436 8.676 40.428 1.00 10.00 O ATOM 20 O5* G A 2 5.902 10.551 39.850 1.00 10.00 O ATOM 21 C5* G A 2 7.138 11.304 39.947 1.00 10.00 C ATOM 22 C4* G A 2 7.001 12.638 39.259 1.00 10.00 C ATOM 23 O4* G A 2 6.831 12.397 37.834 1.00 10.00 O ATOM 24 C3* G A 2 5.809 13.491 39.699 1.00 10.00 C ATOM 25 O3* G A 2 6.261 14.829 39.649 1.00 10.00 O ATOM 26 C2* G A 2 4.778 13.209 38.613 1.00 10.00 C ATOM 27 C1* G A 2 5.640 13.052 37.389 1.00 10.00 C ATOM 28 N9 G A 2 5.086 12.286 36.294 1.00 10.00 N ATOM 29 C8 G A 2 4.129 11.307 36.294 1.00 10.00 C ATOM 30 N7 G A 2 3.917 10.748 35.139 1.00 10.00 N ATOM 31 C5 G A 2 4.832 11.360 34.301 1.00 10.00 C ATOM 32 C6 G A 2 5.126 11.158 32.931 1.00 10.00 C ATOM 33 O6 G A 2 4.618 10.342 32.152 1.00 10.00 O ATOM 34 N1 G A 2 6.153 11.940 32.509 1.00 10.00 N ATOM 35 C2 G A 2 6.792 12.895 33.261 1.00 10.00 C ATOM 36 N2 G A 2 7.740 13.590 32.656 1.00 10.00 N ATOM 37 N3 G A 2 6.536 13.105 34.539 1.00 10.00 N ATOM 38 C4 G A 2 5.543 12.308 34.997 1.00 10.00 C TER 39 G A 2 HETATM 40 N NH4 A 3 2.703 8.156 35.859 1.00 10.00 N HETATM 41 O HOH A 4 3.019 10.548 41.945 1.00 10.00 O HETATM 42 O HOH A 5 4.178 5.813 40.221 1.00 10.00 O HETATM 43 O HOH A 6 2.458 9.341 38.370 1.00 10.00 O MASTER 199 1 1 0 0 0 0 6 42 1 0 1 END