ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ収集 | SCALEPACK | | データスケーリング | MOLREP | | 位相決定 | PHENIX | 1.12_2829精密化 | PDB_EXTRACT | 3.22 | データ抽出 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.25→45.559 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.04
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1956 | 3846 | 5.13 % | Random |
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Rwork | 0.1714 | - | - | - |
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obs | 0.1727 | 74944 | 99.23 % | - |
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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: 150.49 Å2 / Biso mean: 40.2523 Å2 / Biso min: 15.46 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.25→45.559 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5702 | 0 | 80 | 418 | 6200 |
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Biso mean | - | - | 37.14 | 46.2 | - |
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残基数 | - | - | - | - | 687 |
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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_d0.007 | 6018 | X-RAY DIFFRACTION | f_angle_d0.855 | 8162 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 854 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1037 | X-RAY DIFFRACTION | f_dihedral_angle_d17.451 | 3565 | | | | | |
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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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2.2455-2.274 | 0.3047 | 135 | 0.2519 | 2499 | 2634 | 97 | 2.274-2.3039 | 0.2812 | 165 | 0.2402 | 2580 | 2745 | 100 | 2.3039-2.3354 | 0.2703 | 133 | 0.2371 | 2596 | 2729 | 100 | 2.3354-2.3688 | 0.2578 | 139 | 0.2352 | 2629 | 2768 | 100 | 2.3688-2.4042 | 0.2599 | 135 | 0.2159 | 2613 | 2748 | 100 | 2.4042-2.4417 | 0.2459 | 135 | 0.2106 | 2591 | 2726 | 100 | 2.4417-2.4818 | 0.2605 | 119 | 0.2026 | 2616 | 2735 | 100 | 2.4818-2.5245 | 0.2562 | 138 | 0.1957 | 2624 | 2762 | 100 | 2.5245-2.5704 | 0.2157 | 166 | 0.1907 | 2587 | 2753 | 100 | 2.5704-2.6199 | 0.2281 | 149 | 0.1847 | 2606 | 2755 | 100 | 2.6199-2.6733 | 0.2028 | 119 | 0.1807 | 2641 | 2760 | 100 | 2.6733-2.7315 | 0.2144 | 149 | 0.1818 | 2616 | 2765 | 100 | 2.7315-2.795 | 0.1993 | 153 | 0.1824 | 2605 | 2758 | 100 | 2.795-2.8649 | 0.2361 | 141 | 0.1911 | 2616 | 2757 | 100 | 2.8649-2.9423 | 0.2471 | 151 | 0.1812 | 2620 | 2771 | 100 | 2.9423-3.0289 | 0.2079 | 130 | 0.1772 | 2627 | 2757 | 99 | 3.0289-3.1266 | 0.1779 | 149 | 0.1702 | 2603 | 2752 | 99 | 3.1266-3.2384 | 0.2197 | 140 | 0.1698 | 2606 | 2746 | 99 | 3.2384-3.368 | 0.1959 | 140 | 0.1606 | 2640 | 2780 | 99 | 3.368-3.5212 | 0.1736 | 133 | 0.1563 | 2653 | 2786 | 99 | 3.5212-3.7068 | 0.1574 | 149 | 0.1477 | 2635 | 2784 | 100 | 3.7068-3.9389 | 0.1749 | 139 | 0.1415 | 2656 | 2795 | 99 | 3.9389-4.2428 | 0.1501 | 145 | 0.135 | 2661 | 2806 | 99 | 4.2428-4.6694 | 0.1434 | 140 | 0.1283 | 2658 | 2798 | 98 | 4.6694-5.3442 | 0.1448 | 149 | 0.1356 | 2711 | 2860 | 99 | 5.3442-6.7296 | 0.2143 | 153 | 0.1866 | 2754 | 2907 | 99 | 6.7296-45.5688 | 0.1915 | 152 | 0.2002 | 2855 | 3007 | 96 |
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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 | 1.8004 | 0.9921 | -0.3246 | 2.1529 | -0.5593 | 1.4699 | -0.0657 | 0.3876 | 0.4828 | -0.1452 | 0.1029 | 0.1424 | -0.2523 | -0.1915 | 0.0951 | 0.3467 | 0.1044 | 0.0465 | 0.3152 | 0.1057 | 0.4288 | -63.3154 | 52.3769 | -0.2305 | 2 | 1.913 | 0.6734 | -0.5515 | 0.9971 | -0.187 | 1.0811 | 0.03 | 0.0891 | 0.4894 | 0.1034 | 0.0223 | 0.1497 | -0.2734 | -0.0246 | -0.0168 | 0.3424 | -0.056 | 0.0033 | 0.2254 | 0.0414 | 0.3078 | -37.2334 | 59.3078 | -2.3182 | 3 | 1.628 | 0.4459 | -0.6734 | 0.7979 | -0.2607 | 0.9849 | -0.0753 | 0.0852 | 0.1394 | 0.0002 | 0.0724 | 0.0245 | -0.1392 | 0.1159 | 0.015 | 0.2572 | -0.0737 | -0.0118 | 0.2384 | 0.0443 | 0.2449 | -35.1574 | 50.9079 | -5.0541 | 4 | 1.2268 | 1.4095 | -0.7989 | 2.4653 | -0.2956 | 1.1439 | -0.1398 | 0.2402 | 0.0941 | -0.1716 | 0.184 | 0.1595 | 0.0872 | -0.1185 | -0.0538 | 0.3409 | -0.1037 | 0.0102 | 0.2799 | 0.0825 | 0.208 | -43.8147 | 23.7966 | -19.7515 | 5 | 0.1228 | 0.1368 | 0.0664 | 0.3375 | 0.0744 | 0.0345 | -0.0382 | 0.0855 | -0.0922 | -0.2225 | -0.0475 | 0.5886 | 0.3352 | -1.0388 | -0.1729 | 0.8822 | -0.2791 | 0.0546 | 0.7799 | 0.071 | 0.718 | -61.3673 | 10.8635 | -16.9723 | 6 | 0.7424 | 0.1915 | -0.2284 | 0.7849 | -0.1521 | 1.586 | -0.1009 | -0.0377 | -0.0142 | 0.0611 | 0.0626 | 0.0015 | 0.0503 | -0.0256 | 0.0245 | 0.2522 | 0.0365 | 0.0266 | 0.1421 | 0.0623 | 0.2136 | -49.9685 | 15.2585 | 6.2475 | 7 | 0.8838 | 0.0127 | -0.3453 | 0.7791 | 0.0578 | 1.4136 | -0.0498 | -0.0689 | -0.0179 | 0.0149 | 0.0304 | 0.0493 | -0.0138 | -0.0293 | 0.0126 | 0.2131 | 0.0131 | 0.0146 | 0.1596 | 0.0468 | 0.2024 | -52.5791 | 23.7285 | 6.6459 |
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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 60 through 128 )A60 - 128 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 129 through 244 )A129 - 244 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 245 through 409 )A245 - 409 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 59 through 131 )B59 - 131 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 132 through 151 )B132 - 151 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 152 through 244 )B152 - 244 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 245 through 409 )B245 - 409 | | | | | | | | | | | | | | |
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