HEADER DNA 04-JUN-82 XXXX TITLE HELIX GEOMETRY AND HYDRATION IN AN A-DNA TETRAMER. IC-C-G-G COMPND 5'-D(*(C38)P*CP*GP*G)-3' KEYWDS A-DNA, DOUBLE HELIX, MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR B.N.CONNER, C.YOON, J.L.DICKERSON, R.E.DICKERSON JRNL AUTH B.N.CONNER, C.YOON, J.L.DICKERSON, R.E.DICKERSON JRNL TITL HELIX GEOMETRY AND HYDRATION IN AN A-DNA TETRAMER: JRNL TITL 2 IC-C-G-G JRNL REF J.MOL.BIOL. V. 174 663 1984 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 JRNL PMID 6726797 JRNL DOI 10.1016/0022-2836(84)90089-5 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH B.N.CONNER, T.TAKANO, S.TANAKA, K.ITAKURA, REMARK 1 AUTH 2 R.E.DICKERSON REMARK 1 TITL THE MOLECULAR STRUCTURE OF D(ICPCPGPG), A FRAGMENT REMARK 1 TITL 2 OF RIGHT-HANDED DOUBLE HELICAL A-DNA REMARK 1 REF NATURE V. 295 294 1982 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 SEQRES 1 A 4 C38 DC DG DG SEQRES 1 B 4 C38 DC DG DG HETNAM C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE FORMUL 1 C38 2(C9 H13 I N3 O7 P) FORMUL 3 HOH *86(H2 O) LINK O3' C38 A 1 P DC A 2 1555 1555 1.61 LINK O3' C38 B 5 P DC B 6 1555 1555 1.60 CRYST1 41.100 41.100 26.700 90.00 90.00 90.00 P 43 21 2 16 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 0.000000 0.000000 0.024331 0.00000 SCALE2 0.024331 0.000000 0.000000 0.00000 SCALE3 0.000000 0.037453 0.000000 0.00000 MODEL 1 HETATM 1 O5' C38 A 1 28.692 21.573 26.842 1.00 1.86 O HETATM 2 C5' C38 A 1 28.007 21.447 25.580 1.00 2.08 C HETATM 3 C4' C38 A 1 27.283 20.127 25.615 1.00 1.73 C HETATM 4 O4' C38 A 1 28.249 19.137 25.958 1.00 1.69 O HETATM 5 C3' C38 A 1 26.257 19.965 26.719 1.00 1.83 C HETATM 6 O3' C38 A 1 25.029 20.684 26.457 1.00 1.90 O HETATM 7 C2' C38 A 1 26.110 18.447 26.691 1.00 1.76 C HETATM 8 C1' C38 A 1 27.546 17.969 26.419 1.00 2.03 C HETATM 9 N1 C38 A 1 28.285 17.525 27.641 1.00 1.78 N HETATM 10 C2 C38 A 1 28.020 16.306 28.208 1.00 1.63 C HETATM 11 O2 C38 A 1 27.156 15.586 27.699 1.00 1.76 O HETATM 12 N3 C38 A 1 28.674 15.921 29.306 1.00 1.56 N HETATM 13 C4 C38 A 1 29.603 16.709 29.848 1.00 1.77 C HETATM 14 N4 C38 A 1 30.236 16.310 30.986 1.00 1.69 N HETATM 15 C5 C38 A 1 29.928 17.946 29.285 1.00 1.75 C HETATM 16 C6 C38 A 1 29.238 18.361 28.153 1.00 1.58 C HETATM 17 I C38 A 1 31.358 19.144 30.136 1.00 1.80 I ATOM 18 P DC A 2 24.039 21.130 27.642 1.00 1.91 P ATOM 19 OP1 DC A 2 22.919 21.934 27.096 1.00 1.98 O ATOM 20 OP2 DC A 2 24.820 21.786 28.712 1.00 1.78 O ATOM 21 O5' DC A 2 23.430 19.763 28.195 1.00 1.94 O ATOM 22 C5' DC A 2 22.494 18.997 27.399 1.00 2.01 C ATOM 23 C4' DC A 2 22.277 17.725 28.172 1.00 1.85 C ATOM 24 O4' DC A 2 23.555 17.107 28.358 1.00 1.63 O ATOM 25 C3' DC A 2 21.786 17.911 29.586 1.00 1.65 C ATOM 26 O3' DC A 2 20.378 18.239 29.639 1.00 1.86 O ATOM 27 C2' DC A 2 22.089 16.513 30.103 1.00 1.84 C ATOM 28 C1' DC A 2 23.466 16.235 29.500 1.00 1.65 C ATOM 29 N1 DC A 2 24.621 16.560 30.397 1.00 1.77 N ATOM 30 C2 DC A 2 25.000 15.668 31.360 1.00 1.66 C ATOM 31 O2 DC A 2 24.358 14.626 31.473 1.00 1.53 O ATOM 32 N3 DC A 2 26.061 15.924 32.135 1.00 1.54 N ATOM 33 C4 DC A 2 26.758 17.053 31.976 1.00 1.65 C ATOM 34 N4 DC A 2 27.840 17.297 32.766 1.00 1.52 N ATOM 35 C5 DC A 2 26.395 17.999 31.024 1.00 1.61 C ATOM 36 C6 DC A 2 25.295 17.729 30.213 1.00 1.71 C ATOM 37 P DG A 3 19.766 19.126 30.826 1.00 2.04 P ATOM 38 OP1 DG A 3 18.337 19.417 30.555 1.00 2.24 O ATOM 39 OP2 DG A 3 20.591 20.356 30.913 1.00 2.21 O ATOM 40 O5' DG A 3 19.944 18.233 32.161 1.00 1.74 O ATOM 41 C5' DG A 3 19.121 17.051 32.430 1.00 1.52 C ATOM 42 C4' DG A 3 19.751 16.252 33.559 1.00 1.68 C ATOM 43 O4' DG A 3 21.144 16.072 33.285 1.00 1.48 O ATOM 44 C3' DG A 3 19.753 16.776 34.981 1.00 1.64 C ATOM 45 O3' DG A 3 18.460 16.729 35.611 1.00 1.76 O ATOM 46 C2' DG A 3 20.743 15.793 35.596 1.00 1.47 C ATOM 47 C1' DG A 3 21.780 15.608 34.490 1.00 1.37 C ATOM 48 N9 DG A 3 22.980 16.469 34.663 1.00 1.58 N ATOM 49 C8 DG A 3 23.324 17.579 33.937 1.00 1.69 C ATOM 50 N7 DG A 3 24.489 18.121 34.328 1.00 1.76 N ATOM 51 C5 DG A 3 24.893 17.328 35.343 1.00 1.56 C ATOM 52 C6 DG A 3 26.076 17.405 36.141 1.00 1.76 C ATOM 53 O6 DG A 3 26.999 18.218 36.086 1.00 1.75 O ATOM 54 N1 DG A 3 26.125 16.382 37.059 1.00 1.65 N ATOM 55 C2 DG A 3 25.198 15.398 37.238 1.00 1.50 C ATOM 56 N2 DG A 3 25.443 14.462 38.197 1.00 1.56 N ATOM 57 N3 DG A 3 24.094 15.322 36.488 1.00 1.57 N ATOM 58 C4 DG A 3 24.006 16.305 35.570 1.00 1.75 C ATOM 59 P DG A 4 18.214 17.454 37.021 1.00 1.88 P ATOM 60 OP1 DG A 4 16.781 17.419 37.386 1.00 2.12 O ATOM 61 OP2 DG A 4 18.833 18.790 36.928 1.00 1.90 O ATOM 62 O5' DG A 4 18.990 16.576 38.113 1.00 1.71 O ATOM 63 C5' DG A 4 18.502 15.280 38.534 1.00 1.80 C ATOM 64 C4' DG A 4 19.380 14.797 39.688 1.00 1.90 C ATOM 65 O4' DG A 4 20.758 15.109 39.383 1.00 2.09 O ATOM 66 C3' DG A 4 19.166 15.343 41.106 1.00 2.15 C ATOM 67 O3' DG A 4 19.525 14.392 42.128 1.00 2.08 O ATOM 68 C2' DG A 4 20.099 16.548 41.066 1.00 2.06 C ATOM 69 C1' DG A 4 21.321 15.865 40.472 1.00 2.17 C ATOM 70 N9 DG A 4 22.268 16.862 39.886 1.00 2.04 N ATOM 71 C8 DG A 4 22.015 17.780 38.901 1.00 1.79 C ATOM 72 N7 DG A 4 23.085 18.534 38.597 1.00 1.99 N ATOM 73 C5 DG A 4 24.053 18.085 39.426 1.00 2.06 C ATOM 74 C6 DG A 4 25.414 18.520 39.561 1.00 1.91 C ATOM 75 O6 DG A 4 26.015 19.398 38.942 1.00 1.77 O ATOM 76 N1 DG A 4 26.071 17.848 40.563 1.00 1.73 N ATOM 77 C2 DG A 4 25.557 16.862 41.353 1.00 1.93 C ATOM 78 N2 DG A 4 26.374 16.335 42.313 1.00 1.85 N ATOM 79 N3 DG A 4 24.298 16.420 41.202 1.00 1.88 N ATOM 80 C4 DG A 4 23.595 17.075 40.232 1.00 2.02 C TER 81 DG A 4 HETATM 82 O5' C38 B 5 34.786 20.127 42.986 1.00 2.19 O HETATM 83 C5' C38 B 5 35.279 18.815 42.612 1.00 2.39 C HETATM 84 C4' C38 B 5 34.450 17.857 43.421 1.00 2.32 C HETATM 85 O4' C38 B 5 33.236 18.643 43.577 1.00 1.98 O HETATM 86 C3' C38 B 5 34.040 16.537 42.759 1.00 1.89 C HETATM 87 O3' C38 B 5 34.951 15.282 42.887 1.00 1.98 O HETATM 88 C2' C38 B 5 32.567 16.432 43.235 1.00 1.90 C HETATM 89 C1' C38 B 5 32.055 17.876 43.404 1.00 1.67 C HETATM 90 N1 C38 B 5 31.161 18.512 42.334 1.00 2.05 N HETATM 91 C2 C38 B 5 29.792 18.385 42.400 1.00 2.18 C HETATM 92 O2 C38 B 5 29.299 17.758 43.336 1.00 1.89 O HETATM 93 N3 C38 B 5 29.000 18.950 41.470 1.00 1.70 N HETATM 94 C4 C38 B 5 29.528 19.670 40.476 1.00 1.90 C HETATM 95 N4 C38 B 5 28.718 20.211 39.524 1.00 1.82 N HETATM 96 C5 C38 B 5 30.904 19.856 40.381 1.00 1.76 C HETATM 97 C6 C38 B 5 31.731 19.260 41.343 1.00 1.67 C HETATM 98 I C38 B 5 31.677 20.975 38.843 1.00 1.92 I ATOM 99 P DC B 6 34.502 14.108 41.893 1.00 2.03 P ATOM 100 OP1 DC B 6 35.335 12.885 41.911 1.00 2.40 O ATOM 101 OP2 DC B 6 34.445 14.887 40.659 1.00 2.26 O ATOM 102 O5' DC B 6 32.978 13.754 42.254 1.00 1.78 O ATOM 103 C5' DC B 6 32.552 13.126 43.482 1.00 1.87 C ATOM 104 C4' DC B 6 31.103 12.803 43.155 1.00 1.99 C ATOM 105 O4' DC B 6 30.488 14.076 42.822 1.00 1.78 O ATOM 106 C3' DC B 6 30.889 12.056 41.833 1.00 1.68 C ATOM 107 O3' DC B 6 31.139 10.631 41.871 1.00 1.91 O ATOM 108 C2' DC B 6 29.434 12.395 41.542 1.00 1.78 C ATOM 109 C1' DC B 6 29.399 13.876 41.886 1.00 1.50 C ATOM 110 N1 DC B 6 29.526 14.779 40.689 1.00 1.58 N ATOM 111 C2 DC B 6 28.408 15.028 39.946 1.00 1.72 C ATOM 112 O2 DC B 6 27.355 14.517 40.310 1.00 1.58 O ATOM 113 N3 DC B 6 28.469 15.792 38.847 1.00 1.72 N ATOM 114 C4 DC B 6 29.624 16.349 38.475 1.00 1.50 C ATOM 115 N4 DC B 6 29.680 17.140 37.362 1.00 1.61 N ATOM 116 C5 DC B 6 30.784 16.155 39.228 1.00 1.62 C ATOM 117 C6 DC B 6 30.721 15.339 40.361 1.00 1.46 C ATOM 118 P DG B 7 31.373 9.808 40.505 1.00 1.97 P ATOM 119 OP1 DG B 7 31.723 8.409 40.813 1.00 1.97 O ATOM 120 OP2 DG B 7 32.383 10.511 39.697 1.00 2.00 O ATOM 121 O5' DG B 7 29.961 9.814 39.741 1.00 2.10 O ATOM 122 C5' DG B 7 28.936 8.871 40.150 1.00 1.93 C ATOM 123 C4' DG B 7 27.724 9.025 39.267 1.00 2.10 C ATOM 124 O4' DG B 7 27.534 10.439 39.173 1.00 2.24 O ATOM 125 C3' DG B 7 27.786 8.528 37.826 1.00 1.90 C ATOM 126 O3' DG B 7 27.434 7.129 37.677 1.00 2.01 O ATOM 127 C2' DG B 7 26.766 9.444 37.168 1.00 2.10 C ATOM 128 C1' DG B 7 26.954 10.760 37.909 1.00 2.24 C ATOM 129 N9 DG B 7 27.791 11.801 37.243 1.00 1.93 N ATOM 130 C8 DG B 7 29.038 12.282 37.561 1.00 1.94 C ATOM 131 N7 DG B 7 29.414 13.316 36.785 1.00 1.69 N ATOM 132 C5 DG B 7 28.369 13.489 35.948 1.00 1.93 C ATOM 133 C6 DG B 7 28.161 14.478 34.940 1.00 1.76 C ATOM 134 O6 DG B 7 28.879 15.434 34.645 1.00 1.82 O ATOM 135 N1 DG B 7 26.951 14.300 34.306 1.00 1.68 N ATOM 136 C2 DG B 7 26.030 13.324 34.559 1.00 1.80 C ATOM 137 N2 DG B 7 24.884 13.329 33.827 1.00 1.66 N ATOM 138 N3 DG B 7 26.206 12.426 35.529 1.00 1.85 N ATOM 139 C4 DG B 7 27.384 12.571 36.179 1.00 2.11 C ATOM 140 P DG B 8 27.894 6.314 36.375 1.00 1.97 P ATOM 141 OP1 DG B 8 27.476 4.896 36.449 1.00 2.05 O ATOM 142 OP2 DG B 8 29.320 6.577 36.157 1.00 2.14 O ATOM 143 O5' DG B 8 27.093 6.973 35.158 1.00 1.90 O ATOM 144 C5' DG B 8 25.687 6.695 34.991 1.00 2.00 C ATOM 145 C4' DG B 8 25.227 7.354 33.728 1.00 2.01 C ATOM 146 O4' DG B 8 25.510 8.742 33.895 1.00 1.66 O ATOM 147 C3' DG B 8 25.984 6.995 32.459 1.00 1.68 C ATOM 148 O3' DG B 8 25.573 5.742 31.890 1.00 1.66 O ATOM 149 C2' DG B 8 25.610 8.192 31.597 1.00 1.35 C ATOM 150 C1' DG B 8 25.651 9.334 32.600 1.00 1.46 C ATOM 151 N9 DG B 8 26.920 10.101 32.655 1.00 1.73 N ATOM 152 C8 DG B 8 27.982 9.959 33.511 1.00 1.69 C ATOM 153 N7 DG B 8 28.907 10.921 33.372 1.00 1.92 N ATOM 154 C5 DG B 8 28.405 11.699 32.394 1.00 1.79 C ATOM 155 C6 DG B 8 28.923 12.906 31.830 1.00 1.53 C ATOM 156 O6 DG B 8 29.953 13.514 32.112 1.00 1.68 O ATOM 157 N1 DG B 8 28.094 13.394 30.851 1.00 1.77 N ATOM 158 C2 DG B 8 26.915 12.852 30.434 1.00 1.56 C ATOM 159 N2 DG B 8 26.223 13.513 29.465 1.00 1.74 N ATOM 160 N3 DG B 8 26.423 11.735 30.967 1.00 1.75 N ATOM 161 C4 DG B 8 27.217 11.215 31.920 1.00 1.95 C TER 162 DG B 8 HETATM 163 O HOH A 9 22.875 22.295 34.441 1.00 1.97 O HETATM 164 O HOH A 10 20.552 22.031 18.482 1.00 2.02 O HETATM 165 O HOH A 13 24.712 24.725 28.394 1.00 2.03 O HETATM 166 O HOH A 14 27.383 22.071 29.728 1.00 1.80 O HETATM 167 O HOH A 16 15.713 17.845 30.608 1.00 1.93 O HETATM 168 O HOH A 17 16.702 20.035 32.736 1.00 2.24 O HETATM 169 O HOH A 18 18.448 24.697 31.501 1.00 2.12 O HETATM 170 O HOH A 22 30.305 24.161 25.952 1.00 2.31 O HETATM 171 O HOH A 23 20.046 19.566 26.809 1.00 2.02 O HETATM 172 O HOH A 24 23.714 18.507 23.462 1.00 1.96 O HETATM 173 O HOH A 25 28.653 24.650 32.849 1.00 2.15 O HETATM 174 O HOH A 26 18.564 16.420 44.672 1.00 2.23 O HETATM 175 O HOH A 28 24.054 14.329 43.858 1.00 2.05 O HETATM 176 O HOH A 29 25.432 25.778 33.542 1.00 2.21 O HETATM 177 O HOH A 31 16.396 14.272 35.182 1.00 1.90 O HETATM 178 O HOH A 32 13.007 13.913 35.801 1.00 2.02 O HETATM 179 O HOH A 33 21.662 19.625 36.575 1.00 1.88 O HETATM 180 O HOH A 35 20.844 25.367 32.845 1.00 2.06 O HETATM 181 O HOH A 36 25.478 22.818 22.688 1.00 1.91 O HETATM 182 O HOH A 37 23.651 21.137 31.192 1.00 2.12 O HETATM 183 O HOH A 38 15.811 23.269 30.063 1.00 2.13 O HETATM 184 O HOH A 39 32.169 23.366 29.059 1.00 2.07 O HETATM 185 O HOH A 40 33.709 23.667 26.714 1.00 2.22 O HETATM 186 O HOH A 42 25.965 12.048 42.722 1.00 1.98 O HETATM 187 O HOH A 44 20.608 20.375 24.134 1.00 2.06 O HETATM 188 O HOH A 49 22.842 26.058 31.476 1.00 2.27 O HETATM 189 O HOH A 51 35.284 24.920 29.576 1.00 2.13 O HETATM 190 O HOH A 52 20.678 23.098 36.190 1.00 2.06 O HETATM 191 O HOH A 56 29.227 20.023 35.312 1.00 2.04 O HETATM 192 O HOH A 61 16.184 20.016 37.466 1.00 2.12 O HETATM 193 O HOH A 64 26.971 24.553 24.217 1.00 2.04 O HETATM 194 O HOH A 65 22.920 21.620 23.882 1.00 2.01 O HETATM 195 O HOH A 69 20.900 20.793 34.248 1.00 2.11 O HETATM 196 O HOH A 70 21.619 12.198 43.304 1.00 2.08 O HETATM 197 O HOH A 73 23.405 13.243 41.779 1.00 2.18 O HETATM 198 O HOH A 74 21.099 17.084 45.122 1.00 2.07 O HETATM 199 O HOH A 75 28.351 19.857 32.311 1.00 2.05 O HETATM 200 O HOH A 76 27.060 26.266 28.733 1.00 2.07 O HETATM 201 O HOH A 77 22.980 25.380 23.303 1.00 2.05 O HETATM 202 O HOH A 78 24.338 24.150 25.733 1.00 2.17 O HETATM 203 O HOH A 80 14.012 16.375 35.589 1.00 2.21 O HETATM 204 O HOH A 86 23.800 19.193 42.871 1.00 1.96 O HETATM 205 O HOH A 88 24.725 26.700 24.723 1.00 2.05 O HETATM 206 O HOH A 90 30.007 25.130 30.130 1.00 2.14 O HETATM 207 O HOH A 91 20.971 23.884 29.677 1.00 1.99 O HETATM 208 O HOH A 92 19.880 20.025 21.220 1.00 2.05 O HETATM 209 O HOH A 93 17.743 21.837 31.259 1.00 2.12 O HETATM 210 O HOH B 11 35.915 10.774 40.570 1.00 1.67 O HETATM 211 O HOH B 12 28.870 9.582 44.138 1.00 1.59 O HETATM 212 O HOH B 15 38.926 21.203 44.073 1.00 1.90 O HETATM 213 O HOH B 19 31.545 5.906 34.046 1.00 1.89 O HETATM 214 O HOH B 20 33.804 8.743 37.946 1.00 2.10 O HETATM 215 O HOH B 21 32.734 13.350 32.729 1.00 1.81 O HETATM 216 O HOH B 27 39.364 23.345 39.660 1.00 2.08 O HETATM 217 O HOH B 30 36.396 21.873 45.202 1.00 2.07 O HETATM 218 O HOH B 34 37.132 11.130 38.132 1.00 1.98 O HETATM 219 O HOH B 41 31.863 21.785 33.004 1.00 1.96 O HETATM 220 O HOH B 43 38.618 11.666 40.198 1.00 2.15 O HETATM 221 O HOH B 45 35.782 15.889 33.466 1.00 2.03 O HETATM 222 O HOH B 46 31.175 15.421 34.847 1.00 1.97 O HETATM 223 O HOH B 47 35.207 14.972 36.192 1.00 2.14 O HETATM 224 O HOH B 48 33.357 17.914 39.253 1.00 2.16 O HETATM 225 O HOH B 50 33.758 25.979 36.444 1.00 2.17 O HETATM 226 O HOH B 53 35.642 23.388 38.702 1.00 1.95 O HETATM 227 O HOH B 54 38.234 22.375 34.968 1.00 2.08 O HETATM 228 O HOH B 55 34.884 21.524 35.404 1.00 2.06 O HETATM 229 O HOH B 57 32.364 17.533 36.042 1.00 2.02 O HETATM 230 O HOH B 58 34.008 16.319 31.298 1.00 2.06 O HETATM 231 O HOH B 59 33.428 14.769 38.264 1.00 2.05 O HETATM 232 O HOH B 60 37.018 13.776 32.171 1.00 2.14 O HETATM 233 O HOH B 62 35.958 26.700 35.957 1.00 2.15 O HETATM 234 O HOH B 63 37.789 25.312 33.654 1.00 2.28 O HETATM 235 O HOH B 66 35.615 22.101 40.867 1.00 2.15 O HETATM 236 O HOH B 67 37.811 21.109 40.615 1.00 2.09 O HETATM 237 O HOH B 68 40.201 21.349 41.851 1.00 2.15 O HETATM 238 O HOH B 71 35.322 5.728 40.520 1.00 2.11 O HETATM 239 O HOH B 72 32.969 19.283 33.254 1.00 2.10 O HETATM 240 O HOH B 79 26.450 3.681 38.374 1.00 2.11 O HETATM 241 O HOH B 81 32.658 22.633 36.233 1.00 2.09 O HETATM 242 O HOH B 82 38.948 19.190 35.843 1.00 2.18 O HETATM 243 O HOH B 83 33.581 8.298 35.322 1.00 2.15 O HETATM 244 O HOH B 84 35.770 16.908 39.396 1.00 2.04 O HETATM 245 O HOH B 85 31.518 23.951 32.214 1.00 2.13 O HETATM 246 O HOH B 87 43.078 22.513 41.668 1.00 2.16 O HETATM 247 O HOH B 89 34.165 7.755 42.293 1.00 2.15 O HETATM 248 O HOH B 94 35.987 18.492 36.570 1.00 2.13 O ENDMDL MASTER 8 0 0 0 0 0 0 6 246 2 0 2 END