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