ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.20.1_4487精密化 | XSCALE | | データスケーリング | XDS | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 1.69→39.72 Å / SU ML: 0.34 / 交差検証法: THROUGHOUT / σ(F): 1.19 / 位相誤差: 33.8 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2357 | 3748 | 5.01 % |
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Rwork | 0.1964 | 71061 | - |
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obs | 0.1983 | 74809 | 98.9 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.2 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: 127.95 Å2 / Biso mean: 43.1154 Å2 / Biso min: 25.66 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.69→39.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2385 | 0 | 17 | 171 | 2573 |
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Biso mean | - | - | 41.5 | 45.74 | - |
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残基数 | - | - | - | - | 310 |
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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: 27 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.69-1.71 | 0.6358 | 137 | 0.5552 | 2571 | 2708 | 97 | 1.71-1.73 | 0.5026 | 141 | 0.5335 | 2641 | 2782 | 99 | 1.73-1.76 | 0.5347 | 140 | 0.4846 | 2655 | 2795 | 99 | 1.76-1.78 | 0.5094 | 135 | 0.4287 | 2643 | 2778 | 99 | 1.78-1.81 | 0.4435 | 142 | 0.4065 | 2655 | 2797 | 99 | 1.81-1.84 | 0.3661 | 139 | 0.3623 | 2628 | 2767 | 99 | 1.84-1.87 | 0.3673 | 138 | 0.3311 | 2618 | 2756 | 99 | 1.87-1.9 | 0.3833 | 140 | 0.3186 | 2665 | 2805 | 99 | 1.9-1.93 | 0.2919 | 136 | 0.2865 | 2630 | 2766 | 99 | 1.93-1.97 | 0.3071 | 139 | 0.2645 | 2664 | 2803 | 99 | 1.97-2.01 | 0.2622 | 140 | 0.2501 | 2654 | 2794 | 99 | 2.01-2.06 | 0.3194 | 138 | 0.241 | 2604 | 2742 | 99 | 2.06-2.1 | 0.2418 | 137 | 0.2346 | 2647 | 2784 | 99 | 2.1-2.16 | 0.2654 | 146 | 0.2071 | 2651 | 2797 | 99 | 2.16-2.21 | 0.2688 | 134 | 0.1941 | 2592 | 2726 | 99 | 2.21-2.28 | 0.2234 | 139 | 0.1942 | 2641 | 2780 | 99 | 2.28-2.35 | 0.2537 | 140 | 0.1981 | 2627 | 2767 | 99 | 2.35-2.44 | 0.2542 | 137 | 0.1879 | 2615 | 2752 | 98 | 2.44-2.53 | 0.2088 | 136 | 0.1907 | 2610 | 2746 | 99 | 2.53-2.65 | 0.2902 | 140 | 0.1988 | 2673 | 2813 | 99 | 2.65-2.79 | 0.2582 | 141 | 0.2028 | 2648 | 2789 | 99 | 2.79-2.96 | 0.2021 | 136 | 0.1962 | 2567 | 2703 | 97 | 2.96-3.19 | 0.2664 | 137 | 0.1855 | 2577 | 2714 | 96 | 3.19-3.51 | 0.1855 | 141 | 0.1649 | 2644 | 2785 | 100 | 3.52-4.02 | 0.1602 | 139 | 0.1454 | 2654 | 2793 | 100 | 4.02-5.07 | 0.1533 | 141 | 0.1363 | 2653 | 2794 | 100 | 5.07-39.72 | 0.256 | 139 | 0.1854 | 2634 | 2773 | 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 | 6.4828 | 1.0505 | -2.0556 | 3.9323 | 0.5635 | 3.0964 | 0.5599 | -0.1992 | 0.228 | 0.6546 | -0.3988 | 0.315 | 0.1187 | -0.4965 | -0.0897 | 0.6032 | -0.0875 | 0.027 | 0.3834 | -0.0145 | 0.2556 | -27.1424 | -1.3508 | -4.8206 | 2 | 1.0147 | 0.8551 | -0.1592 | 5.4749 | 0.2453 | 2.4996 | -0.0488 | 0.0124 | 0.0137 | -0.0547 | 0.1459 | -0.1759 | -0.2714 | -0.0865 | -0.0601 | 0.2296 | 0.0056 | 0.0134 | 0.1961 | -0.0099 | 0.1667 | -19.6023 | 3.0393 | -17.8917 | 3 | 2.1098 | 0.9731 | 2.1674 | 5.4333 | -1.5627 | 6.1801 | -0.0074 | 0.0013 | 0.2716 | 0.3441 | -0.0068 | -0.4562 | -1.1761 | 0.1095 | 0.0108 | 0.4924 | -0.0277 | -0.0207 | 0.3498 | -0.0437 | 0.3299 | -15.5051 | 12.0378 | -9.7152 | 4 | 8.9166 | 1.8625 | 3.6902 | 6.8505 | 1.4126 | 6.6048 | 0.3791 | -0.7051 | 0.6936 | 0.6714 | -0.3834 | 0.3326 | -0.6112 | -0.8674 | 0.0034 | 0.5435 | -0.0064 | 0.0837 | 0.3929 | 0.0049 | 0.3223 | -26.8088 | 9.0926 | -2.9899 | 5 | 5.5805 | -1.1865 | 1.688 | 2.6379 | -0.8465 | 5.7655 | -0.0032 | 0.4273 | -0.0227 | -0.5082 | -0.03 | -0.0795 | 0.1839 | -0.15 | -0.0528 | 0.4524 | -0.0257 | 0.0522 | 0.2565 | 0.0002 | 0.2933 | -17.581 | -24.2798 | -25.3547 | 6 | 0.5363 | -1.4005 | 0.3207 | 5.4725 | -0.9146 | 2.2915 | -0.0506 | -0.1513 | -0.0208 | 0.4903 | 0.1257 | -0.1402 | 0.0132 | -0.2008 | -0.0532 | 0.3626 | -0.0466 | -0.0283 | 0.2992 | 0.0037 | 0.2828 | -19.2395 | -23.552 | -11.245 | 7 | 3.2707 | -0.4259 | -1.537 | 3.9521 | -0.9147 | 4.1614 | 0.0713 | -0.0658 | -0.0819 | 0.1378 | 0.0147 | -0.2648 | 0.447 | 0.0809 | -0.047 | 0.4071 | -0.0239 | -0.0295 | 0.2501 | 0.0058 | 0.2686 | -14.2169 | -32.9282 | -17.4696 |
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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 25 )A1 - 25 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 26 through 121 )A26 - 121 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 122 through 141 )A122 - 141 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 142 through 155 )A142 - 155 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 0 through 34 )B0 - 34 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 35 through 101 )B35 - 101 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 102 through 154 )B102 - 154 | | | | | | | | | | | | | | |
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