ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.11.1_2575: ???)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 解像度: 1.397→42.186 Å / SU ML: 0.14 / 交差検証法: FREE R-VALUE / σ(F): 1.38 / 位相誤差: 21.34 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2307 | 1702 | 4.85 % |
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Rwork | 0.1928 | - | - |
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obs | 0.1947 | 35079 | 91.62 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 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: 1.397→42.186 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1467 | 0 | 0 | 110 | 1577 |
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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_d0.005 | 1494 | X-RAY DIFFRACTION | f_angle_d0.736 | 2034 | X-RAY DIFFRACTION | f_dihedral_angle_d17.499 | 544 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 231 | X-RAY DIFFRACTION | f_plane_restr0.005 | 270 | | | | | |
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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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1.3971-1.4382 | 0.2382 | 95 | 0.1775 | 2145 | X-RAY DIFFRACTION | 71 | 1.4382-1.4846 | 0.2174 | 130 | 0.1464 | 2616 | X-RAY DIFFRACTION | 88 | 1.4846-1.5377 | 0.1985 | 149 | 0.1412 | 2879 | X-RAY DIFFRACTION | 96 | 1.5377-1.5993 | 0.2172 | 153 | 0.1498 | 2931 | X-RAY DIFFRACTION | 98 | 1.5993-1.6721 | 0.2403 | 132 | 0.1556 | 2952 | X-RAY DIFFRACTION | 98 | 1.6721-1.7602 | 0.2033 | 162 | 0.1683 | 2931 | X-RAY DIFFRACTION | 98 | 1.7602-1.8705 | 0.2266 | 159 | 0.1681 | 2928 | X-RAY DIFFRACTION | 98 | 1.8705-2.0149 | 0.2252 | 166 | 0.1788 | 2897 | X-RAY DIFFRACTION | 96 | 2.0149-2.2177 | 0.2135 | 142 | 0.1879 | 2882 | X-RAY DIFFRACTION | 94 | 2.2177-2.5385 | 0.2185 | 154 | 0.2021 | 2812 | X-RAY DIFFRACTION | 93 | 2.5385-3.1981 | 0.2441 | 121 | 0.2322 | 2761 | X-RAY DIFFRACTION | 89 | 3.1981-42.2051 | 0.2503 | 139 | 0.2037 | 2643 | X-RAY DIFFRACTION | 82 |
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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 | 0.6637 | -0.2458 | -0.2516 | 0.2434 | -0.0093 | 0.1551 | 0.2132 | -0.2498 | 0.2313 | -0.1112 | -0.0942 | -0.263 | -0.1528 | 0.1105 | 0.0043 | 0.1918 | -0.0145 | 0.0338 | 0.138 | -0.0069 | 0.2085 | 3.8859 | 42.799 | 8.2137 | 2 | 0.2306 | -0.1037 | -0.2962 | 0.4733 | 0.2726 | 0.3952 | 0.0618 | 0.0045 | -0.0282 | 0.0339 | -0.0362 | 0.0361 | -0.0459 | -0.0771 | -0.0001 | 0.1443 | 0.0078 | -0.0044 | 0.129 | 0.0151 | 0.1432 | -4.9688 | 35.5301 | 21.7795 | 3 | 0.2374 | 0.057 | -0.1262 | 0.2419 | 0.1352 | 0.6792 | 0.052 | 0.1262 | 0.0071 | -0.0086 | 0.019 | 0.1385 | -0.3376 | -0.5504 | 0.0007 | 0.1907 | 0.0403 | -0.0055 | 0.2297 | -0.002 | 0.1537 | -14.9631 | 36.803 | 14.4413 | 4 | 0.5566 | 0.1014 | -0.2406 | 0.5444 | -0.409 | 0.4082 | -0.0286 | 0.1059 | -0.1111 | -0.1718 | -0.0409 | -0.0129 | 0.1352 | 0.0569 | -0.0001 | 0.1774 | 0.007 | -0.0199 | 0.1554 | -0.0231 | 0.1475 | -4.8501 | 30.0717 | 10.6435 | 5 | 0.0453 | 0.0137 | 0.0566 | 0.0198 | 0.0028 | 0.0676 | -0.0403 | 0.2332 | -0.0936 | -0.5256 | -0.0654 | 0.0798 | 0.1026 | -0.1996 | -0.0088 | 0.2274 | 0.0368 | 0.0276 | 0.1665 | -0.0061 | 0.199 | 0.5357 | 33.5813 | 3.5375 | 6 | 0.3727 | -0.0978 | 0.2641 | 0.3833 | -0.0763 | 0.2613 | 0.0482 | -0.0677 | 0.004 | 0.0385 | -0.0361 | -0.1026 | -0.1895 | 0.1372 | -0 | 0.1487 | -0.0054 | 0.0058 | 0.1455 | 0.0057 | 0.1523 | 0.1804 | 38.2966 | 22.4641 | 7 | 0.0371 | -0.0019 | -0.0802 | 0.1066 | 0.0559 | 0.1508 | 0.0252 | -0.1015 | -0.0122 | 0.1294 | 0.0839 | -0.2465 | -0.0306 | 0.485 | -0 | 0.1831 | 0.0189 | 0.006 | 0.2612 | 0.0055 | 0.1876 | -9.6199 | 39.6595 | 43.2337 | 8 | 0.2807 | -0.2047 | -0.2883 | 0.1716 | 0.1611 | 0.2825 | 0.0486 | 0.1014 | 0.1233 | -0.1603 | -0.0048 | -0.0628 | -0.3942 | -0.072 | -0.0005 | 0.1502 | 0.0126 | 0.0265 | 0.1578 | -0.0084 | 0.1716 | -11.8604 | 42.1889 | 27.3242 | 9 | 0.0708 | -0.1235 | 0.0639 | 0.163 | -0.1048 | 0.0813 | 0.0632 | 0.2082 | -0.045 | 0.0394 | -0.1431 | 0.0052 | -0.0586 | -0.3673 | -0.0002 | 0.1529 | 0.0076 | 0.0086 | 0.2429 | -0.0035 | 0.1976 | -23.9641 | 41.2656 | 30.0712 | 10 | 0.0198 | 0.0484 | -0.0333 | 0.0848 | -0.0434 | 0.0266 | 0.1192 | -0.2091 | -0.0581 | -0.0692 | -0.077 | 0.048 | -0.2306 | -0.1353 | 0.0005 | 0.1754 | -0.0213 | 0.0268 | 0.1492 | -0.006 | 0.1565 | -16.6759 | 46.3248 | 39.7703 | 11 | 0.1131 | 0.0409 | 0.1422 | 0.0149 | -0.0156 | 0.1598 | 0.0841 | -0.065 | 0.1866 | 0.2372 | 0.077 | 0.0359 | -0.1273 | -0.0968 | 0.0143 | 0.2181 | -0.0136 | 0.0724 | 0.175 | -0.0222 | 0.176 | -15.5568 | 49.4296 | 45.6871 | 12 | 0.4447 | -0.1993 | 0.2685 | 0.3683 | -0.1528 | 0.2228 | -0.1179 | 0.1304 | -0.1862 | 0.1081 | -0.062 | 0.2069 | 0.244 | -0.1445 | -0.0058 | 0.1605 | -0.0015 | 0.0161 | 0.188 | -0.0017 | 0.1823 | -16.495 | 31.0083 | 31.0431 |
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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 234 through 248 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 249 through 267 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 268 through 279 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 280 through 306 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 307 through 316 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 317 through 333 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 334 through 346 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 347 through 364 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 365 through 377 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 378 through 387 )11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 388 through 399 )12 | X-RAY DIFFRACTION | 12 | chain 'A' and (resid 400 through 420 ) | | | | | | | | | | | |
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