ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.13_2998精密化 | PDB_EXTRACT | 3.25 | データ抽出 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5TSC,5DPO 解像度: 2.7→37.182 Å / SU ML: 0.31 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 22.12 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2573 | 741 | 5.11 % |
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Rwork | 0.2053 | 13748 | - |
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obs | 0.2079 | 14489 | 98.93 % |
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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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原子変位パラメータ | Biso max: 139.93 Å2 / Biso mean: 42.5983 Å2 / Biso min: 11.73 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.7→37.182 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3859 | 0 | 0 | 49 | 3908 |
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Biso mean | - | - | - | 30.7 | - |
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残基数 | - | - | - | - | 478 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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2.7-2.9084 | 0.3171 | 140 | 0.2572 | 2627 | 96 | 2.9084-3.2009 | 0.3396 | 142 | 0.25 | 2711 | 100 | 3.2009-3.6638 | 0.2675 | 175 | 0.2167 | 2717 | 100 | 3.6638-4.6146 | 0.2239 | 134 | 0.1793 | 2784 | 100 | 4.6146-37.18 | 0.2174 | 150 | 0.1857 | 2909 | 99 |
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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 | 1.7692 | -1.3414 | 1.0779 | 3.6772 | -0.9064 | 0.4488 | 0.0934 | 0.1666 | -0.228 | -0.1265 | -0.0126 | -0.0291 | 0.1947 | -0.1231 | 0.0024 | 0.2451 | 0.0069 | 0.0141 | 0.2324 | -0.0897 | 0.3799 | 16.8009 | -19.6751 | -22.076 | 2 | 2.1863 | -0.9996 | -0.0353 | 2.1047 | 0.3313 | 0.9909 | 0.0428 | 0.2178 | 0.1828 | -0.247 | 0.1385 | -0.3 | -0.1383 | 0.0575 | -0.108 | 0.2786 | -0.0264 | 0.0386 | 0.2915 | -0.0992 | 0.2316 | 13.8429 | 2.8031 | -26.639 | 3 | 3.4374 | 0.0282 | -1.507 | 2.4135 | -0.1487 | 3.9368 | -0.0293 | -0.2182 | -0.1735 | 0.0842 | -0.1531 | -0.0017 | -0.1624 | 0.099 | 0.1039 | 0.1926 | -0.0505 | -0.0155 | 0.1278 | 0.0027 | 0.247 | 5.0634 | 14.8051 | 8.3662 | 4 | 2.1938 | -0.1538 | -0.3234 | 3.6517 | 1.1571 | 2.6431 | -0.0874 | 0.3355 | 0.0488 | -0.1111 | -0.0024 | 0.1691 | -0.0946 | -0.1313 | -0.002 | 0.1979 | 0.0775 | -0.0166 | 0.3447 | -0.025 | 0.1923 | 1.6549 | 2.1761 | -26.1389 | 5 | 1.6675 | -1.292 | 0.3336 | 3.2421 | 0.0032 | 1.196 | 0.1364 | 0.1698 | -0.23 | -0.3786 | 0.0532 | -0.2789 | 0.0208 | 0.0495 | -0.0875 | 0.2133 | -0.0297 | 0.0134 | 0.2787 | -0.0665 | 0.2577 | 16.7373 | -13.7507 | -26.2505 | 6 | 2.8394 | 0.5283 | 0.2573 | 2.9579 | -0.7895 | 4.3195 | 0.037 | -0.2501 | -0.2459 | 0.431 | -0.1856 | -0.4462 | -0.1621 | -0.2653 | -0.0655 | 0.3473 | -0.0501 | -0.0542 | 0.2861 | -0.0397 | 0.4142 | 27.7584 | -8.4841 | -8.798 | 7 | 6.614 | -0.4179 | -0.1491 | 4.2032 | 0.0779 | 2.6598 | -0.1103 | -1.1848 | -0.6331 | 1.0936 | -0.0493 | -2.1341 | 0.2327 | 1.1933 | 0.3189 | 0.6464 | 0.1333 | -0.2023 | 0.7953 | 0.0905 | 1.1643 | 40.6859 | -12.0613 | -3.1409 | 8 | 4.4892 | 3.5269 | -2.7075 | 3.2253 | -0.8539 | 5.0728 | -0.285 | 1.041 | -1.0877 | -0.0477 | 0.147 | -1.0442 | 0.7604 | 0.2909 | 0.1661 | 0.345 | 0.0435 | -0.1828 | 0.4618 | -0.1584 | 0.6384 | 35.8892 | -17.7451 | -10.3343 | 9 | 3.2557 | -0.223 | 0.758 | 5.3238 | 0.9177 | 4.8712 | -0.0359 | 0.3677 | 0.2482 | 0.2181 | 0.2986 | -0.3645 | -0.561 | 0.2473 | -0.2927 | 0.2876 | -0.0321 | -0.0564 | 0.4501 | -0.0017 | 0.4781 | 32.9518 | -7.3011 | -12.5738 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'B' and (resid 7 through 63 )B7 - 63 | 2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 64 through 127 )B64 - 127 | 3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 128 through 222 )B128 - 222 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 223 through 315 )B223 - 315 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 316 through 382 )B316 - 382 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 11 through 54 )A11 - 54 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 55 through 69 )A55 - 69 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 70 through 82 )A70 - 82 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 83 through 112 )A83 - 112 | | | | | | | | | | | | | | | | | | |
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