ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19.2-4158 | 精密化 | XDS | | データ削減 | Aimless | 0.7.4データスケーリング | PHASER | | 位相決定 | PDB_EXTRACT | 3.27 | データ抽出 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: SAD-phased structure from deposition D_1292115439 解像度: 2.01→60.39 Å / SU ML: 0.2 / 交差検証法: THROUGHOUT / σ(F): 1.38 / 位相誤差: 19.61 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2004 | 2498 | 5.01 % |
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Rwork | 0.1625 | 47332 | - |
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obs | 0.1644 | 49830 | 99.8 % |
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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: 140.22 Å2 / Biso mean: 37.7846 Å2 / Biso min: 13.14 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.01→60.39 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5990 | 0 | 3 | 351 | 6344 |
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Biso mean | - | - | 38.96 | 36.05 | - |
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残基数 | - | - | - | - | 764 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 18 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.01-2.05 | 0.2569 | 151 | 0.217 | 2600 | 2751 | 100 | 2.05-2.09 | 0.2461 | 118 | 0.2103 | 2638 | 2756 | 100 | 2.09-2.14 | 0.2476 | 133 | 0.2043 | 2610 | 2743 | 100 | 2.14-2.19 | 0.2434 | 149 | 0.1911 | 2587 | 2736 | 100 | 2.19-2.24 | 0.2292 | 140 | 0.1775 | 2631 | 2771 | 100 | 2.24-2.3 | 0.2419 | 140 | 0.1759 | 2623 | 2763 | 100 | 2.3-2.37 | 0.1993 | 125 | 0.1679 | 2597 | 2722 | 100 | 2.37-2.45 | 0.2376 | 151 | 0.1711 | 2612 | 2763 | 100 | 2.45-2.53 | 0.2254 | 150 | 0.1691 | 2625 | 2775 | 100 | 2.53-2.63 | 0.22 | 120 | 0.1691 | 2637 | 2757 | 100 | 2.63-2.75 | 0.2122 | 141 | 0.1628 | 2616 | 2757 | 100 | 2.75-2.9 | 0.1972 | 126 | 0.1681 | 2666 | 2792 | 100 | 2.9-3.08 | 0.22 | 148 | 0.1634 | 2584 | 2732 | 100 | 3.08-3.32 | 0.2005 | 142 | 0.1628 | 2635 | 2777 | 100 | 3.32-3.65 | 0.1721 | 140 | 0.1471 | 2628 | 2768 | 100 | 3.65-4.18 | 0.1503 | 148 | 0.1349 | 2653 | 2801 | 100 | 4.18-5.27 | 0.1934 | 145 | 0.1336 | 2652 | 2797 | 100 | 5.27-60.39 | 0.1818 | 131 | 0.1736 | 2738 | 2869 | 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 | 8.7744 | -2.8663 | -1.1776 | 1.4415 | 1.1251 | 3.9596 | -0.1968 | -0.3812 | -0.2128 | 0.0331 | 0.0946 | 0.0446 | 0.2238 | -0.2841 | 0.0889 | 0.2375 | -0.0059 | 0.0441 | 0.1571 | 0.0465 | 0.1881 | 2.474 | -19.356 | 59.857 | 2 | 0.5176 | 0.0645 | -0.4952 | 0.4122 | 0.5021 | 1.7422 | -0.0017 | -0.1143 | -0.084 | 0.2412 | 0.0671 | -0.0556 | 0.135 | 0.2302 | -0.0538 | 0.251 | 0.0088 | -0.0125 | 0.1787 | 0.0085 | 0.2329 | 33.509 | -20.243 | 43.116 | 3 | 1.9742 | -0.2658 | -0.5466 | 1.0379 | -0.342 | 2.8746 | 0.0745 | 0.0772 | 0.1911 | 0.1344 | -0.04 | 0.1021 | -0.1519 | -0.2497 | -0.0214 | 0.1643 | -0.0034 | 0.0195 | 0.1612 | -0.0136 | 0.23 | 7.962 | -10.602 | 46.198 | 4 | 2.1637 | -0.3621 | 0.4092 | 0.9635 | 0.5877 | 5.6359 | 0.1317 | -0.096 | -0.0771 | 0.1582 | -0.0885 | -0.1627 | 0.3283 | -0.1657 | -0.1168 | 0.1844 | -0.0068 | 0.0209 | 0.1357 | 0.0325 | 0.223 | 18.601 | -16.216 | 47.215 | 5 | 3.2607 | 0.6223 | -0.0205 | 2.5168 | 0.5989 | 2.9852 | 0.125 | -0.0051 | 0.3262 | -0.0121 | -0.0399 | 0.08 | -0.3425 | 0.0188 | -0.0687 | 0.1896 | 0.0278 | 0.0133 | 0.1497 | -0.0003 | 0.1621 | 30.547 | -13.031 | 42.477 | 6 | 3.4897 | -1.4409 | -0.7477 | 1.7889 | 0.1412 | 1.5417 | 0.1768 | 0.316 | 0.5272 | -0.0802 | -0.0151 | 0.0459 | -0.328 | -0.422 | -0.1283 | 0.2301 | 0.0575 | 0.0177 | 0.2881 | 0.0612 | 0.2633 | 11.413 | -5.126 | 32.069 | 7 | 0.7818 | 0.0631 | -1.031 | 0.9879 | -0.4626 | 2.3169 | 0.0145 | 0.2618 | 0.0198 | -0.1612 | 0.0268 | 0.051 | 0.0476 | -0.1749 | -0.0386 | 0.1862 | -0.0052 | -0.0419 | 0.2809 | -0.0087 | 0.1747 | 29.975 | -14.243 | 8.075 | 8 | 3.3427 | 1.9303 | 3.2635 | 2.458 | 1.6298 | 9.1093 | -0.1518 | 0.4526 | 0.4548 | -0.236 | 0.0985 | -0.0328 | -0.9127 | 0.6687 | 0.1127 | 0.3332 | 0.041 | 0.0779 | 0.2008 | 0.0717 | 0.4035 | 44.382 | 0.555 | 2.453 | 9 | 3.4368 | 0.0502 | -1.717 | 1.3783 | 0.2223 | 3.385 | 0.2255 | -0.0483 | 0.185 | -0.0573 | -0.0686 | -0.1194 | -0.2525 | 0.4281 | -0.1329 | 0.1356 | -0.0286 | -0.0047 | 0.2107 | -0.0203 | 0.1852 | 50.613 | -11.624 | 18.739 | 10 | 2.0771 | -0.6571 | -0.1463 | 2.5417 | -1.5568 | 4.6 | -0.0222 | 0.1362 | 0.0484 | -0.0174 | -0.0153 | -0.0493 | -0.076 | 0.0285 | 0.0347 | 0.1152 | -0.0181 | -0.0136 | 0.2155 | -0.029 | 0.1701 | 40.744 | -12.024 | 7.633 | 11 | 4.1171 | -2.0169 | -0.3308 | 6.5896 | 0.6121 | 3.234 | 0.141 | 0.2002 | 0.3219 | 0.0136 | 0.0264 | -0.1436 | -0.2278 | -0.1353 | -0.1525 | 0.1902 | -0.0254 | 0.021 | 0.3478 | 0.044 | 0.1648 | 26.473 | -10.064 | 13.553 | 12 | 3.281 | 0.5296 | -0.4102 | 1.0154 | -0.0437 | 1.3441 | 0.0977 | -0.1533 | 0.4397 | 0.0581 | 0.0056 | -0.1153 | -0.3077 | 0.3365 | -0.0808 | 0.2293 | -0.0815 | 0.0201 | 0.2522 | -0.0361 | 0.2174 | 45.123 | -7.22 | 26.985 |
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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 A AND RESID 5:25 )A5 - 25 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 26:86 )A26 - 86 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 87:221 )A87 - 221 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 222:266 )A222 - 266 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 267:327 )A267 - 327 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN A AND RESID 328:393 )A328 - 393 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN B AND RESID 5:86 )B5 - 86 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN B AND RESID 87:123 )B87 - 123 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN B AND RESID 124:198 )B124 - 198 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN B AND RESID 199:266 )B199 - 266 | 11 | X-RAY DIFFRACTION | 11 | ( CHAIN B AND RESID 267:327 )B267 - 327 | 12 | X-RAY DIFFRACTION | 12 | ( CHAIN B AND RESID 328:392 )B328 - 392 | | | | | | | | | | | | | | | | | | | | | | | | |
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