ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (dev_5634: ???)精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.95→19.96 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 17.37 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1865 | 4500 | 4.91 % |
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Rwork | 0.1563 | - | - |
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obs | 0.1578 | 91697 | 99.77 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 1.95→19.96 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7058 | 0 | 142 | 540 | 7740 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.017 | 7359 | X-RAY DIFFRACTION | f_angle_d1.24 | 9922 | X-RAY DIFFRACTION | f_dihedral_angle_d17.633 | 2769 | X-RAY DIFFRACTION | f_chiral_restr0.078 | 1080 | X-RAY DIFFRACTION | f_plane_restr0.011 | 1246 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.95-1.97 | 0.2437 | 171 | 0.2282 | 2895 | X-RAY DIFFRACTION | 100 | 1.97-2 | 0.2512 | 164 | 0.2193 | 2868 | X-RAY DIFFRACTION | 100 | 2-2.02 | 0.2283 | 156 | 0.193 | 2870 | X-RAY DIFFRACTION | 100 | 2.02-2.05 | 0.2217 | 152 | 0.1958 | 2911 | X-RAY DIFFRACTION | 100 | 2.05-2.07 | 0.2674 | 151 | 0.1962 | 2897 | X-RAY DIFFRACTION | 100 | 2.07-2.1 | 0.2218 | 143 | 0.1934 | 2908 | X-RAY DIFFRACTION | 100 | 2.1-2.13 | 0.2255 | 137 | 0.1792 | 2869 | X-RAY DIFFRACTION | 100 | 2.13-2.16 | 0.2308 | 164 | 0.1747 | 2924 | X-RAY DIFFRACTION | 100 | 2.16-2.2 | 0.1981 | 146 | 0.1691 | 2885 | X-RAY DIFFRACTION | 100 | 2.2-2.23 | 0.1965 | 156 | 0.1649 | 2925 | X-RAY DIFFRACTION | 100 | 2.23-2.27 | 0.2034 | 146 | 0.1631 | 2880 | X-RAY DIFFRACTION | 100 | 2.27-2.31 | 0.1881 | 188 | 0.151 | 2873 | X-RAY DIFFRACTION | 100 | 2.31-2.36 | 0.1745 | 161 | 0.1489 | 2873 | X-RAY DIFFRACTION | 100 | 2.36-2.4 | 0.2 | 149 | 0.1416 | 2879 | X-RAY DIFFRACTION | 100 | 2.4-2.46 | 0.171 | 175 | 0.1448 | 2891 | X-RAY DIFFRACTION | 100 | 2.46-2.51 | 0.1885 | 154 | 0.1392 | 2889 | X-RAY DIFFRACTION | 100 | 2.51-2.58 | 0.1703 | 144 | 0.1435 | 2925 | X-RAY DIFFRACTION | 100 | 2.58-2.65 | 0.1761 | 120 | 0.1402 | 2946 | X-RAY DIFFRACTION | 100 | 2.65-2.72 | 0.1901 | 169 | 0.15 | 2866 | X-RAY DIFFRACTION | 100 | 2.72-2.81 | 0.1809 | 146 | 0.1431 | 2938 | X-RAY DIFFRACTION | 100 | 2.81-2.91 | 0.1864 | 171 | 0.1472 | 2848 | X-RAY DIFFRACTION | 100 | 2.91-3.03 | 0.2132 | 126 | 0.1538 | 2956 | X-RAY DIFFRACTION | 100 | 3.03-3.16 | 0.2092 | 114 | 0.1571 | 2928 | X-RAY DIFFRACTION | 100 | 3.16-3.33 | 0.2192 | 131 | 0.1615 | 2940 | X-RAY DIFFRACTION | 100 | 3.33-3.54 | 0.1839 | 104 | 0.1605 | 2952 | X-RAY DIFFRACTION | 99 | 3.54-3.81 | 0.1742 | 165 | 0.1455 | 2889 | X-RAY DIFFRACTION | 99 | 3.81-4.19 | 0.1599 | 183 | 0.1301 | 2858 | X-RAY DIFFRACTION | 99 | 4.19-4.79 | 0.142 | 164 | 0.1326 | 2916 | X-RAY DIFFRACTION | 100 | 4.79-6 | 0.1829 | 96 | 0.1542 | 3009 | X-RAY DIFFRACTION | 100 | 6.01-19.96 | 0.176 | 154 | 0.1857 | 2989 | X-RAY DIFFRACTION | 100 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 2.5664 | 0.4695 | -1.061 | 3.736 | -0.6701 | 1.5274 | 0.0832 | -0.4584 | -0.4219 | 0.1622 | -0.0793 | -0.3286 | 0.2156 | 0.0675 | -0.0559 | 0.2672 | 0.002 | -0.037 | 0.2439 | 0.0463 | 0.1847 | 34.6011 | -16.9818 | 38.5213 | 2 | 4.7425 | -1.5961 | -0.0981 | 3.9781 | 0.4342 | 1.1045 | -0.0652 | -0.4035 | 0.4457 | 0.1627 | 0.1516 | -0.4421 | -0.0138 | 0.2738 | -0.0761 | 0.1932 | -0.0017 | -0.0079 | 0.242 | -0.0605 | 0.1992 | 48.7712 | 8.4248 | 40.0271 | 3 | 2.6768 | 0.682 | 0.6658 | 2.3519 | 0.5989 | 1.389 | 0.1003 | -0.008 | -0.3109 | 0.1359 | 0.0094 | -0.1798 | 0.2664 | 0.1694 | -0.0925 | 0.2579 | 0.0398 | -0.0086 | 0.1994 | 0.0044 | 0.1646 | 44.1608 | -7.6898 | 33.1597 | 4 | 1.0179 | -0.2009 | -0.207 | 2.8429 | 1.8105 | 2.2963 | -0.0009 | -0.0904 | 0.0474 | 0.0903 | 0.06 | -0.0544 | 0.0264 | 0.1363 | -0.101 | 0.1785 | 0.0072 | -0.0068 | 0.1463 | 0.0086 | 0.1305 | 40.3837 | 2.4884 | 33.6383 | 5 | 1.6289 | 1.0485 | -2.263 | 3.4494 | -2.0817 | 4.4517 | 0.554 | -0.4799 | -0.3732 | 0.4621 | 0.0798 | -0.6252 | 0.4751 | 0.8349 | -0.1653 | 0.5462 | 0.0362 | -0.1165 | 0.4197 | -0.0676 | 0.317 | 43.9857 | 14.5122 | 57.6347 | 6 | 1.8297 | 0.6593 | -0.2759 | 3.7823 | 1.4779 | 4.179 | 0.0895 | -0.0216 | 0.1997 | -0.0901 | -0.0742 | 0.0492 | -0.2391 | -0.1942 | 0.0154 | 0.2531 | 0.0318 | 0.0132 | 0.215 | -0.0358 | 0.2501 | 34.2862 | 17.0948 | 40.0221 | 7 | 2.189 | 2.148 | 1.6999 | 5.4802 | 2.8905 | 2.9934 | 0.1507 | -0.2672 | 0.1152 | 0.4583 | -0.169 | 0.2457 | 0.2344 | -0.1407 | 0.053 | 0.2124 | -0.0077 | 0.0136 | 0.1946 | -0.0033 | 0.1829 | 26.578 | 0.2825 | 40.095 | 8 | 3.0553 | 1.1288 | -0.1087 | 3.8309 | 0.2414 | 2.1689 | 0.0136 | -0.1737 | -0.0053 | 0.2454 | 0.0393 | -0.0576 | 0.1143 | 0.0981 | -0.0431 | 0.2065 | 0.004 | -0.0096 | 0.1966 | 0.0157 | 0.1637 | 33.1064 | -5.1831 | 41.6084 | 9 | 9.5404 | 0.9897 | 0.6533 | 3.2401 | -0.0216 | 3.8977 | 0.1685 | -0.5319 | -0.1703 | 0.3808 | -0.0789 | 0.1729 | 0.1039 | 0.2031 | -0.1032 | 0.3454 | 0.0032 | 0.0159 | 0.247 | 0.0688 | 0.1753 | 32.4523 | -13.603 | 44.4607 | 10 | 2.2109 | -0.9411 | 1.2851 | 6.3663 | -0.6564 | 1.799 | -0.1245 | 0.1885 | 0.3329 | -0.0203 | 0.096 | -0.4334 | -0.4164 | 0.2409 | -0.0281 | 0.3179 | -0.0286 | 0.0266 | 0.2177 | 0.0452 | 0.1953 | 35.9163 | 15.7755 | 8.461 | 11 | 4.7771 | 1.3179 | 0.7472 | 3.9133 | 1.1309 | 1.3898 | -0.2578 | 0.3203 | -0.0719 | -0.3665 | 0.2898 | -0.3796 | -0.0819 | 0.4105 | -0.0249 | 0.2536 | -0.0037 | 0.0247 | 0.2618 | -0.0355 | 0.211 | 51.1546 | -9.8935 | 8.7224 | 12 | 6.7552 | -4.6982 | -0.325 | 3.3146 | 0.5316 | 2.7354 | 0.0032 | -0.0832 | 0.8327 | 0.0643 | 0.1693 | -0.9632 | -0.2997 | 0.3058 | -0.1532 | 0.2128 | -0.0653 | 0.0103 | 0.2283 | -0.0481 | 0.276 | 51.69 | 6.878 | 14.4684 | 13 | 1.4837 | -0.2188 | 0.2637 | 2.1422 | 0.1672 | 1.1911 | -0.0449 | 0.0309 | 0.1287 | 0.1581 | -0.0359 | -0.0171 | -0.1608 | -0.069 | -0.0033 | 0.2242 | -0.0024 | -0.0228 | 0.1557 | 0.008 | 0.1718 | 37.709 | 5.2789 | 15.1774 | 14 | 0.8763 | 0.0001 | -0.0743 | 2.0343 | 0.8197 | 1.2963 | -0.0067 | 0.0322 | -0.0499 | -0.0277 | 0.0788 | -0.0449 | 0.0193 | 0.1024 | -0.045 | 0.1838 | -0.0069 | -0.0091 | 0.1643 | 0.0023 | 0.1582 | 41.7902 | -4.291 | 13.9184 | 15 | 6.9573 | -1.0335 | 2.3379 | 4.9208 | -0.0524 | 4.3983 | 0.2978 | 0.8327 | 0.794 | -0.5865 | -0.0351 | -0.4174 | -0.4116 | 0.5906 | -0.2889 | 0.5208 | -0.0521 | 0.1564 | 0.2927 | -0.0393 | 0.3406 | 48.7548 | -16.206 | -9.6086 | 16 | 1.8236 | -0.6031 | -0.2488 | 3.8905 | 0.6391 | 3.0501 | 0.0323 | 0.0324 | -0.1181 | 0.0196 | -0.0157 | 0.1247 | 0.2367 | -0.1288 | -0.0179 | 0.2328 | -0.0151 | -0.0183 | 0.1832 | -0.0372 | 0.2401 | 37.2302 | -19.1899 | 6.9173 | 17 | 1.9988 | -2.0815 | -1.2221 | 4.5866 | 1.9756 | 2.0709 | 0.1228 | 0.2129 | -0.1502 | -0.3578 | -0.1141 | 0.2807 | 0.001 | -0.1906 | 0.0089 | 0.2137 | 0.0125 | -0.0148 | 0.2069 | 0.0063 | 0.1861 | 28.9167 | -2.6163 | 5.6118 | 18 | 1.8735 | -1.6367 | -0.0244 | 3.9644 | 0.4004 | 2.1548 | 0.0351 | 0.2283 | -0.0175 | -0.2931 | 0.0327 | 0.0135 | -0.0874 | -0.0322 | -0.0855 | 0.2031 | -0.0198 | 0.0121 | 0.1896 | 0.0198 | 0.1838 | 35.3398 | 3.1375 | 4.9646 | 19 | 7.5283 | -0.2058 | 1.0812 | 3.3646 | -0.4144 | 4.9002 | 0.0872 | 0.2201 | 0.0317 | -0.158 | -0.0358 | -0.075 | -0.1193 | 0.2386 | -0.0558 | 0.2825 | -0.0269 | 0.0139 | 0.2078 | 0.0712 | 0.1674 | 35.6159 | 11.5278 | 2.3196 | 20 | 8.3546 | 4.663 | -3.3501 | 5.25 | -2.5662 | 3.977 | -0.0498 | -0.2581 | 0.1178 | -0.0409 | -0.0152 | 0.2801 | -0.0478 | -0.3696 | -0.1121 | 0.241 | 0.0582 | -0.0201 | 0.2949 | -0.0843 | 0.3183 | 1.6364 | 10.7637 | 30.9841 | 21 | 2.9622 | 0.5375 | -0.6549 | 1.9375 | -1.4209 | 2.5949 | -0.108 | -0.1317 | 0.1062 | 0.0784 | -0.0251 | 0.2295 | -0.2169 | -0.2327 | 0.1054 | 0.2162 | 0.022 | -0.0015 | 0.2416 | -0.0993 | 0.3049 | -0.2536 | 6.9224 | 28.1949 | 22 | 2.1456 | -0.0771 | 1.0714 | 1.6176 | -0.1355 | 1.0876 | -0.0102 | -0.2005 | 0.0134 | 0.1078 | -0.1471 | 0.2606 | 0.0761 | -0.2315 | 0.0855 | 0.1553 | -0.0029 | 0.0195 | 0.2426 | -0.0308 | 0.2796 | 4.3992 | 2.8093 | 30.9145 | 23 | 2.2521 | -0.8507 | -0.2642 | 0.6006 | 0.2635 | 2.3764 | 0.2918 | -1.6207 | 0.7155 | 0.4646 | -0.657 | 0.5876 | -0.4357 | -0.477 | 0.1139 | 0.7104 | 0.0564 | 0.1799 | 1.0103 | -0.2048 | 0.6108 | -2.108 | 9.314 | 56.1517 | 24 | 2.1856 | 0.379 | 0.0123 | 2.3177 | -0.7344 | 3.4638 | 0.0244 | -0.3602 | -0.0388 | 0.3035 | -0.0648 | 0.0751 | -0.0086 | -0.0787 | 0.0232 | 0.1967 | 0.0109 | 0.0232 | 0.3066 | -0.0241 | 0.2396 | 12.2824 | 3.5634 | 39.4974 | 25 | 3.7304 | 0.4761 | -0.9657 | 4.0267 | -0.582 | 5.0859 | 0.0271 | -0.082 | 0.5471 | 0.0463 | 0.1136 | 0.2406 | -0.8156 | -0.0351 | 0.0307 | 0.3814 | 0.0356 | -0.0162 | 0.2382 | -0.0863 | 0.4052 | 11.0584 | 20.8751 | 31.4392 | 26 | 4.0206 | -4.2504 | 4.3684 | 5.5134 | -3.9932 | 6.0297 | 0.1481 | 0.1543 | -0.4783 | -0.0949 | -0.0717 | 0.6167 | 0.2466 | -0.3214 | -0.1893 | 0.2492 | -0.0511 | 0.0325 | 0.3201 | -0.0608 | 0.4123 | 4.18 | -14.8853 | 12.2449 | 27 | 5.0559 | 2.4402 | 0.2665 | 1.8768 | -0.5906 | 0.7526 | -0.3319 | 1.002 | 0.1989 | -0.2194 | -0.0941 | 0.2462 | -0.1038 | -0.5853 | 0.3704 | 0.2144 | 0.029 | -0.0776 | 0.4494 | -0.1094 | 0.363 | -0.8172 | -4.53 | 2.3556 | 28 | 4.2884 | -3.3247 | 2.3792 | 4.795 | -2.4841 | 3.6043 | 0.1238 | -0.0822 | -0.9882 | 0.1081 | -0.0444 | 0.9827 | 0.2466 | -0.6105 | -0.0353 | 0.2228 | -0.0571 | 0.0616 | 0.3509 | -0.0711 | 0.5454 | -4.8337 | -14.2448 | 18.8226 | 29 | 2.1022 | -0.2028 | -0.5358 | 1.679 | -0.0755 | 2.3708 | 0.0036 | 0.1774 | -0.1102 | -0.0332 | -0.1407 | 0.2788 | 0.0109 | -0.1361 | 0.0719 | 0.1625 | -0.0038 | 0.0004 | 0.22 | -0.0538 | 0.2928 | 6.6368 | -7.7259 | 13.9007 | 30 | 2.323 | 0.7808 | -0.993 | 1.1446 | 0.4275 | 2.0747 | 0.87 | -0.4804 | -0.5896 | -0.4865 | -0.234 | -0.037 | -0.0912 | -0.4842 | -0.3837 | 0.8467 | -0.141 | -0.1997 | 0.929 | -0.1657 | 0.5222 | 2.4338 | -12.3643 | -15.2812 | 31 | 2.3104 | -0.9745 | -0.5454 | 1.8479 | 0.3175 | 2.8796 | 0.2413 | 0.7468 | 0.1393 | -0.7256 | -0.1388 | 0.1429 | 0.0211 | -0.0487 | 0.0567 | 0.4108 | 0.0938 | -0.1035 | 0.4972 | -0.0009 | 0.3049 | 8.9407 | -1.573 | -4.9179 | 32 | 1.6897 | -0.0264 | -0.1115 | 2.2675 | -0.8565 | 2.3251 | 0.0299 | 0.1689 | -0.0094 | -0.1451 | -0.1342 | 0.0203 | 0.0786 | -0.0177 | 0.09 | 0.2162 | 0.0198 | -0.0007 | 0.2884 | -0.0382 | 0.2553 | 17.4469 | -9.2845 | 8.4829 | 33 | 3.4551 | 0.7219 | 1.4811 | 4.6196 | -2.1255 | 7.944 | -0.1374 | 0.1887 | -0.41 | -0.3321 | 0.2 | 0.313 | 0.5334 | -0.2461 | 0.0651 | 0.2887 | -0.0076 | 0.0023 | 0.2204 | -0.0948 | 0.4049 | 11.8555 | -21.9217 | 9.4867 | 34 | 7.146 | 0.6865 | 1.0401 | 3.3163 | 0.012 | 5.0963 | 0.1067 | -0.3866 | -0.654 | 0.3654 | -0.1839 | 0.2859 | 0.8234 | 0.0861 | -0.0539 | 0.4799 | -0.0254 | -0.0044 | 0.2076 | -0.0578 | 0.5771 | 13.7441 | -27.1472 | 17.6486 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 3 through 16 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 17 through 37 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 38 through 66 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 67 through 105 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 106 through 123 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 124 through 158 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 159 through 179 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 180 through 201 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 202 through 237 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 3 through 16 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 17 through 37 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 38 through 53 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 54 through 66 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 67 through 105 )15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 106 through 123 )16 | X-RAY DIFFRACTION | 16 | chain 'B' | | | | | | | | | | | | | | | |
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