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: 1.7→45.71 Å / SU ML: 0.29 / 交差検証法: THROUGHOUT / σ(F): 1.09 / 位相誤差: 32.8 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2207 | 3698 | 5.02 % |
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Rwork | 0.1974 | 69949 | - |
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obs | 0.1986 | 73647 | 99.24 % |
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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: 111.2 Å2 / Biso mean: 47.4647 Å2 / Biso min: 27.77 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.7→45.71 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2369 | 0 | 14 | 135 | 2518 |
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Biso mean | - | - | 54.05 | 52.19 | - |
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残基数 | - | - | - | - | 308 |
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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: 26 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.7-1.72 | 0.4554 | 142 | 0.5124 | 2687 | 2829 | 99 | 1.72-1.75 | 0.5216 | 144 | 0.4957 | 2685 | 2829 | 98 | 1.75-1.77 | 0.6016 | 141 | 0.4517 | 2631 | 2772 | 99 | 1.77-1.8 | 0.4611 | 139 | 0.4329 | 2689 | 2828 | 98 | 1.8-1.83 | 0.4216 | 147 | 0.3969 | 2709 | 2856 | 100 | 1.83-1.86 | 0.3614 | 140 | 0.356 | 2661 | 2801 | 98 | 1.86-1.89 | 0.4024 | 143 | 0.345 | 2709 | 2852 | 99 | 1.89-1.92 | 0.3333 | 140 | 0.3199 | 2640 | 2780 | 99 | 1.92-1.96 | 0.2962 | 143 | 0.2887 | 2670 | 2813 | 99 | 1.96-2 | 0.2854 | 140 | 0.2703 | 2689 | 2829 | 99 | 2-2.04 | 0.3136 | 139 | 0.2443 | 2670 | 2809 | 99 | 2.04-2.09 | 0.2853 | 144 | 0.2432 | 2762 | 2906 | 99 | 2.09-2.14 | 0.3232 | 143 | 0.2424 | 2650 | 2793 | 100 | 2.14-2.2 | 0.2827 | 149 | 0.2287 | 2752 | 2901 | 100 | 2.2-2.26 | 0.2252 | 139 | 0.1944 | 2669 | 2808 | 99 | 2.26-2.34 | 0.2025 | 145 | 0.2111 | 2701 | 2846 | 100 | 2.34-2.42 | 0.249 | 144 | 0.1923 | 2694 | 2838 | 100 | 2.42-2.52 | 0.2355 | 137 | 0.2035 | 2692 | 2829 | 100 | 2.52-2.63 | 0.2797 | 141 | 0.2065 | 2715 | 2856 | 100 | 2.63-2.77 | 0.2978 | 147 | 0.2217 | 2714 | 2861 | 99 | 2.77-2.95 | 0.2596 | 142 | 0.2143 | 2690 | 2832 | 99 | 2.95-3.17 | 0.2469 | 135 | 0.193 | 2662 | 2797 | 100 | 3.17-3.49 | 0.1945 | 146 | 0.1689 | 2729 | 2875 | 100 | 3.49-4 | 0.1603 | 140 | 0.1499 | 2682 | 2822 | 100 | 4-5.03 | 0.1463 | 145 | 0.1368 | 2726 | 2871 | 100 | 5.04-45.71 | 0.1742 | 143 | 0.1787 | 2671 | 2814 | 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 | 9.5613 | -0.3428 | -2.0012 | 3.5252 | 0.3633 | 3.8122 | 0.1528 | -0.4781 | -0.068 | 0.5057 | -0.2488 | 0.0795 | 0.053 | -0.3284 | 0.0524 | 0.496 | -0.0425 | -0.0171 | 0.3989 | 0.0168 | 0.3042 | -24.4029 | -1.4817 | -4.3556 | 2 | 0.6963 | 0.8114 | 0.0203 | 6.7032 | -0.0602 | 2.517 | -0.0806 | 0.0493 | -0.0113 | -0.1055 | 0.1345 | -0.084 | -0.1568 | -0.2267 | -0.0403 | 0.2605 | 0.0221 | 0.0038 | 0.344 | -0.0005 | 0.2821 | -19.4256 | 3.2172 | -18.2806 | 3 | 2.2367 | 1.2397 | 2.1256 | 5.3289 | -0.8389 | 7.3596 | -0.0065 | -0.3041 | 0.2073 | 0.4466 | 0.0352 | -0.3749 | -0.8771 | 0.0802 | -0.0302 | 0.4341 | -0.0153 | -0.0348 | 0.3765 | -0.0104 | 0.3641 | -14.9966 | 12.0625 | -9.6838 | 4 | 2.9752 | 0.8309 | 4.3951 | 4.612 | 0.3055 | 6.9824 | -0.126 | -0.5418 | 0.4483 | 0.2241 | -0.0778 | 0.0418 | -0.2922 | -0.7956 | 0.1214 | 0.6034 | 0.0059 | 0.0745 | 0.4675 | 0.005 | 0.3697 | -26.3314 | 9.078 | -3.0057 | 5 | 4.8 | -0.5955 | 3.2399 | 2.6642 | 0.6798 | 6.7518 | -0.164 | 0.617 | -0.0613 | -0.4074 | -0.0249 | 0.2911 | -0.0755 | -0.2696 | 0.1251 | 0.4598 | -0.0247 | 0.1005 | 0.4541 | 0.0142 | 0.4179 | -18.2191 | -24.2928 | -27.6935 | 6 | 0.7156 | -1.2182 | 0.2753 | 5.7537 | -0.6397 | 2.7636 | -0.0488 | -0.1485 | -0.0152 | 0.4121 | 0.1187 | -0.0824 | 0.0529 | -0.0743 | -0.0559 | 0.2952 | -0.0385 | -0.0296 | 0.3436 | 0.0023 | 0.3066 | -16.8432 | -25.881 | -11.9758 | 7 | 1.004 | -0.9424 | 0.4853 | 3.9242 | -1.6785 | 5.3066 | 0.1801 | 0.2193 | -0.2137 | -0.3143 | -0.0753 | -0.1678 | 0.4512 | 0.0664 | -0.0766 | 0.3894 | 0.0262 | -0.0265 | 0.387 | -0.022 | 0.3674 | -14.1087 | -34.7107 | -23.805 |
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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 3 through 26 )A3 - 26 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 121 )A27 - 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 26 )B0 - 26 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 27 through 132 )B27 - 132 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 133 through 154 )B133 - 154 | | | | | | | | | | | | | | |
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