ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20_4459: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | MOLREP | | 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: 2.14→29.61 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 19.28 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2159 | 2469 | 5 % |
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Rwork | 0.1759 | - | - |
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obs | 0.1778 | 49429 | 99.86 % |
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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: 2.14→29.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7184 | 0 | 17 | 533 | 7734 |
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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_d0.007 | 7365 | X-RAY DIFFRACTION | f_angle_d0.9 | 10015 | X-RAY DIFFRACTION | f_dihedral_angle_d8.637 | 1006 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 1103 | X-RAY DIFFRACTION | f_plane_restr0.008 | 1313 | | | | | |
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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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2.14-2.18 | 0.2557 | 135 | 0.2223 | 2574 | X-RAY DIFFRACTION | 100 | 2.18-2.23 | 0.2707 | 137 | 0.2203 | 2608 | X-RAY DIFFRACTION | 100 | 2.23-2.27 | 0.2646 | 133 | 0.2065 | 2522 | X-RAY DIFFRACTION | 100 | 2.27-2.33 | 0.2475 | 136 | 0.1993 | 2582 | X-RAY DIFFRACTION | 100 | 2.33-2.39 | 0.2236 | 135 | 0.1952 | 2563 | X-RAY DIFFRACTION | 100 | 2.39-2.45 | 0.2194 | 136 | 0.2006 | 2586 | X-RAY DIFFRACTION | 100 | 2.45-2.52 | 0.255 | 136 | 0.1894 | 2582 | X-RAY DIFFRACTION | 100 | 2.52-2.6 | 0.2441 | 135 | 0.1906 | 2572 | X-RAY DIFFRACTION | 100 | 2.6-2.7 | 0.2231 | 137 | 0.1898 | 2590 | X-RAY DIFFRACTION | 100 | 2.7-2.8 | 0.2328 | 136 | 0.1839 | 2615 | X-RAY DIFFRACTION | 100 | 2.8-2.93 | 0.2386 | 136 | 0.1853 | 2580 | X-RAY DIFFRACTION | 100 | 2.93-3.09 | 0.2241 | 137 | 0.181 | 2600 | X-RAY DIFFRACTION | 100 | 3.09-3.28 | 0.2046 | 136 | 0.1804 | 2602 | X-RAY DIFFRACTION | 100 | 3.28-3.53 | 0.2324 | 137 | 0.1676 | 2613 | X-RAY DIFFRACTION | 100 | 3.53-3.89 | 0.2048 | 139 | 0.157 | 2641 | X-RAY DIFFRACTION | 100 | 3.89-4.45 | 0.1684 | 139 | 0.1444 | 2646 | X-RAY DIFFRACTION | 100 | 4.45-5.6 | 0.1729 | 141 | 0.1555 | 2673 | X-RAY DIFFRACTION | 100 | 5.6-29.61 | 0.2205 | 148 | 0.1741 | 2811 | 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 | 0.7631 | -0.3534 | 0.3269 | 0.94 | 0.1252 | 1.1168 | -0.0124 | -0.1024 | 0.0222 | 0.1229 | -0.0379 | -0.1662 | -0.0017 | 0.1559 | 0.0472 | 0.2071 | -0.0071 | -0.0118 | 0.2226 | 0.0078 | 0.2494 | 36.9276 | 50.104 | 127.3299 | 2 | 0.9391 | 0.7788 | 0.3203 | 1.8301 | -0.0304 | 0.2257 | 0.1966 | -0.2073 | 0.0931 | 0.4111 | -0.1774 | 0.0823 | 0.1137 | -0.0286 | 0.018 | 0.3212 | 0.0369 | 0.0383 | 0.237 | -0.0366 | 0.2359 | 17.0375 | 55.2366 | 133.2817 | 3 | 0.3169 | 0.3276 | -0.0818 | 0.3302 | -0.1662 | 0.9085 | -0.0276 | -0.0537 | -0.0016 | -0.0304 | -0.0015 | 0.207 | -0.0161 | -0.0653 | 0.0213 | 0.1876 | 0.0181 | 0.0206 | 0.2083 | -0.0275 | 0.2488 | 4.5333 | 51.8297 | 116.5093 | 4 | 0.503 | 0.0584 | 0.0658 | 0.9883 | 0.1446 | 0.8129 | 0.0086 | 0.103 | 0.0664 | -0.2834 | -0.0485 | 0.0406 | -0.0765 | 0.0559 | 0.0464 | 0.2448 | 0.0054 | -0.0123 | 0.2158 | 0.004 | 0.1798 | 19.2359 | 63.5136 | 100.1729 | 5 | 0.1529 | -0.0075 | -0.1836 | 0.6229 | -0.0997 | 0.3919 | 0.0082 | 0.0248 | 0.011 | -0.0409 | 0.0022 | 0.1866 | 0.0036 | -0.0263 | -0.0012 | 0.2086 | 0.0291 | -0.0296 | 0.2193 | -0.0311 | 0.227 | 8.9897 | 61.6693 | 112.1138 | 6 | 1.1601 | 0.1281 | -0.3067 | 1.2052 | -0.0188 | 0.881 | -0.0416 | -0.1431 | 0.242 | -0.0938 | -0.0408 | 0.2212 | -0.2191 | -0.0084 | 0.0781 | 0.2246 | -0.0182 | -0.0326 | 0.1763 | -0.0317 | 0.1937 | 18.2219 | 70.4978 | 127.7174 | 7 | 1.9537 | -0.1576 | -0.3517 | 0.9304 | 0.1538 | 1.2134 | 0.0094 | -0.2062 | -0.0097 | -0.0965 | -0.0848 | -0.0999 | 0.1345 | 0.4638 | 0.091 | 0.2321 | 0.0041 | -0.0125 | 0.3396 | 0.0289 | 0.2218 | 37.942 | 71.9555 | 112.8451 | 8 | 1.1032 | 0.2038 | -0.4195 | 0.6558 | -0.2976 | 1.5823 | 0.0456 | -0.1544 | 0.0697 | 0.0264 | -0.1353 | -0.2189 | -0.2197 | 0.5875 | 0.0718 | 0.2161 | -0.0466 | -0.0225 | 0.2744 | 0.0166 | 0.2738 | 39.2432 | 72.4558 | 117.138 | 9 | 0.9069 | -0.3002 | -0.239 | 0.9377 | -0.0565 | 0.9788 | -0.136 | -0.2389 | -0.0234 | 0.2235 | 0.0201 | 0.4025 | -0.021 | -0.1851 | 0.1542 | 0.2617 | 0.029 | 0.0737 | 0.3327 | -0.0625 | 0.3683 | -3.9917 | 44.729 | 126.6131 | 10 | 0.747 | 0.784 | -0.3336 | 2.1777 | 0.0228 | 0.3735 | 0.1387 | -0.1709 | 0.0258 | 0.643 | -0.0812 | 0.1468 | 0.0273 | -0.0443 | -0.0127 | 0.3746 | 0.0037 | 0.069 | 0.2671 | -0.0147 | 0.22 | 15.7747 | 40.2133 | 133.895 | 11 | 0.289 | 0.1114 | 0.1943 | 0.7158 | 0.0855 | 0.3495 | 0.006 | 0.0289 | -0.0701 | -0.0586 | -0.0005 | -0.0139 | 0.0397 | 0.0464 | -0.0049 | 0.1804 | 0.0354 | 0.0111 | 0.1743 | -0.002 | 0.1675 | 21.7907 | 33.1661 | 109.7152 | 12 | 0.9714 | 0.4702 | 0.1998 | 1.6317 | 0.0506 | 0.5452 | 0.0316 | -0.1734 | -0.2779 | 0.1676 | -0.0953 | -0.0093 | 0.1891 | -0.0056 | 0.0789 | 0.2842 | -0.0068 | 0.052 | 0.2472 | 0.0156 | 0.2336 | 14.6266 | 24.517 | 129.5024 | 13 | 1.9196 | -0.4743 | 0.1473 | 1.1276 | -0.3176 | 1.0713 | 0.0567 | 0.0464 | 0.2241 | -0.0886 | -0.0248 | 0.5793 | -0.0181 | -0.2884 | -0.0335 | 0.2212 | -0.0225 | 0.0067 | 0.3108 | 0.0147 | 0.3996 | -4.1828 | 22.0394 | 113.4872 | 14 | 1.5524 | 0.0863 | -0.0412 | 1.2316 | -0.2814 | 1.1277 | 0.0564 | -0.1682 | -0.0207 | 0.0696 | -0.0693 | 0.5295 | 0.1297 | -0.6655 | 0.027 | 0.2379 | -0.0593 | 0.0668 | 0.34 | -0.0347 | 0.4595 | -5.0437 | 23.5153 | 121.6018 | 15 | 3.836 | -6.256 | -4.2465 | 2.0001 | 8.6734 | 4.9716 | 0.1529 | -0.0373 | 0.1046 | -0.12 | 0.0852 | -0.2619 | -0.0031 | 0.0739 | -0.2254 | 0.2529 | 0.0004 | 0.0637 | 0.2433 | -0.0246 | 0.1676 | 13.292 | 37.5665 | 115.1523 | 16 | 2.3427 | -2.2379 | 3.7804 | 2 | -5.2293 | 6.2822 | 0.0941 | -0.0144 | -0.046 | -0.0599 | 0.1097 | 0.2614 | -0.0102 | -0.0741 | -0.2451 | 0.2844 | -0.0222 | 0.0935 | 0.3457 | -0.0026 | 0.242 | 20.2316 | 56.2823 | 114.5577 |
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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 2 through 59 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 60 through 84 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 85 through 140 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 141 through 241 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 242 through 327 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 328 through 367 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 368 through 413 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 414 through 473 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 2 through 59 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 60 through 84 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 85 through 327 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 328 through 367 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 368 through 412 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 413 through 463 )15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 501 through 501)16 | X-RAY DIFFRACTION | 16 | chain 'A' | | | | | | | | | | | | | | | |
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