ソフトウェア | 名称 | バージョン | 分類 |
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XDS | | データ削減 | XSCALE | | データスケーリング | PHENIX | | 精密化 | PDB_EXTRACT | 3.24 | データ抽出 | PHASER | | 位相決定 | BUCCANEER | | 位相決定 | ARP/wARP | | モデル構築 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.15→45 Å / SU ML: 0.18 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 18.12
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1928 | 1981 | 4.87 % |
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Rwork | 0.1697 | - | - |
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obs | 0.1708 | 40667 | 99.96 % |
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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 |
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原子変位パラメータ | Biso max: 164.07 Å2 / Biso mean: 54.0214 Å2 / Biso min: 22.17 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.15→45 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3021 | 0 | 24 | 308 | 3353 |
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Biso mean | - | - | 56.06 | 50.78 | - |
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残基数 | - | - | - | - | 404 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork |
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2.15-2.2038 | 0.2097 | 141 | 0.1896 | 2689 | 2.2038-2.2634 | 0.2082 | 138 | 0.181 | 2712 | 2.2634-2.33 | 0.1945 | 145 | 0.1773 | 2704 | 2.33-2.4052 | 0.2018 | 144 | 0.1678 | 2711 | 2.4052-2.4911 | 0.2228 | 129 | 0.1824 | 2736 | 2.4911-2.5908 | 0.2293 | 126 | 0.1747 | 2737 | 2.5908-2.7087 | 0.2306 | 154 | 0.1831 | 2706 | 2.7087-2.8515 | 0.2027 | 129 | 0.1983 | 2761 | 2.8515-3.0301 | 0.2376 | 136 | 0.197 | 2766 | 3.0301-3.2639 | 0.199 | 153 | 0.1883 | 2748 | 3.2639-3.5922 | 0.1906 | 142 | 0.1717 | 2779 | 3.5922-4.1115 | 0.1769 | 151 | 0.1511 | 2787 | 4.1115-5.1781 | 0.1646 | 139 | 0.1409 | 2845 | 5.1781-50 | 0.1843 | 154 | 0.1723 | 3005 |
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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 | 3.5438 | -1.0705 | 0.6795 | 3.2146 | -1.4739 | 7.366 | -0.0876 | -0.3684 | -0.2134 | 1.0349 | 0.2056 | -0.1634 | 0.3427 | 0.4984 | -0.1104 | 0.6203 | 0.0488 | 0.0137 | 0.2869 | -0.0029 | 0.3069 | 67.8997 | -3.1663 | 42.7445 | 2 | 4.7709 | -1.1916 | 4.069 | 4.3499 | -3.8624 | 6.1797 | 1.4309 | -1.7671 | -1.3141 | 2.528 | -0.6245 | -0.3365 | 2.0559 | -0.952 | -0.4862 | 1.5758 | -0.3439 | -0.2814 | 1.0106 | 0.2594 | 1.1013 | 74.1091 | -10.4099 | 66.2065 | 3 | 7.7926 | 1.8701 | -3.3842 | 6.8397 | -2.9386 | 9.5273 | 0.7453 | -0.9751 | -0.1725 | 1.4336 | -0.6663 | 0.4068 | -0.8448 | 0.4769 | 0.0105 | 0.7992 | -0.1137 | -0.0303 | 0.4914 | -0.0768 | 0.4705 | 76.2218 | -0.0575 | 56.2322 | 4 | 2.3096 | -0.1063 | 0.0837 | 2.898 | 1.5408 | 2.2793 | -0.4275 | -0.5288 | -0.5051 | 0.9755 | 0.1239 | 0.5513 | 0.9203 | -0.2556 | 0.1393 | 0.7667 | -0.0055 | 0.2318 | 0.3769 | 0.1118 | 0.4452 | 55.6468 | -3.3498 | 45.2268 | 5 | 1.9425 | -0.7188 | -0.4275 | 2.4651 | 1.1967 | 0.9365 | -0.1212 | 0.2832 | 0.1146 | -0.3752 | 0.1797 | 0.0735 | 0.1256 | -0.0309 | -0.0522 | 0.4373 | -0.0343 | 0.0077 | 0.3066 | 0.0234 | 0.2655 | 60.1615 | 6.1515 | 27.7508 | 6 | 1.5189 | -0.2597 | -0.4781 | 3.2041 | -0.7216 | 2.5984 | 0.022 | 0.0257 | 0.1305 | -0.0408 | 0.0426 | 0.1855 | -0.0906 | -0.116 | -0.0541 | 0.235 | 0.0086 | -0.0024 | 0.2149 | -0.003 | 0.2347 | 59.8983 | 27.6109 | 35.8514 | 7 | 2.6528 | 0.9579 | -0.2512 | 4.6732 | 0.3072 | 5.7509 | -0.0122 | 0.1312 | 0.0009 | -0.4292 | 0.1455 | 0.5835 | -0.1882 | -0.5659 | -0.0794 | 0.2891 | 0.0423 | -0.0321 | 0.3314 | 0.0942 | 0.4101 | 47.3599 | 33.4087 | 27.4435 |
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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 -1 through 39 ) | A-1 - 39 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 40 through 76 )A40 - 76 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 77 through 101 )A77 - 101 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 102 through 178 )A102 - 178 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 179 through 219 )A179 - 219 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 220 through 340 )A220 - 340 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 341 through 407 )A341 - 407 | | | | | | | | | | | | | |
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