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: 1.65→35.74 Å / SU ML: 0.28 / 交差検証法: THROUGHOUT / σ(F): 1.13 / 位相誤差: 33.64 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2187 | 3989 | 5 % |
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Rwork | 0.1908 | 75777 | - |
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obs | 0.1922 | 79766 | 99.51 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 115.05 Å2 / Biso mean: 44.719 Å2 / Biso min: 26.82 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.65→35.74 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2391 | 0 | 19 | 227 | 2637 |
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Biso mean | - | - | 48.22 | 48.66 | - |
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残基数 | - | - | - | - | 311 |
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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: 28 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.65-1.67 | 0.5334 | 145 | 0.5033 | 2702 | 2847 | 98 | 1.67-1.69 | 0.5155 | 141 | 0.4926 | 2649 | 2790 | 99 | 1.69-1.71 | 0.4363 | 142 | 0.4448 | 2721 | 2863 | 99 | 1.71-1.74 | 0.4543 | 145 | 0.4308 | 2682 | 2827 | 100 | 1.74-1.76 | 0.4134 | 139 | 0.4079 | 2686 | 2825 | 99 | 1.76-1.79 | 0.4353 | 145 | 0.3882 | 2747 | 2892 | 100 | 1.79-1.82 | 0.3602 | 137 | 0.3787 | 2665 | 2802 | 99 | 1.82-1.85 | 0.4242 | 139 | 0.348 | 2713 | 2852 | 100 | 1.85-1.88 | 0.4089 | 145 | 0.3403 | 2731 | 2876 | 99 | 1.88-1.91 | 0.3887 | 136 | 0.3227 | 2697 | 2833 | 99 | 1.91-1.95 | 0.3188 | 139 | 0.2902 | 2675 | 2814 | 99 | 1.95-1.99 | 0.2747 | 143 | 0.2555 | 2712 | 2855 | 100 | 1.99-2.03 | 0.2925 | 145 | 0.233 | 2714 | 2859 | 100 | 2.03-2.08 | 0.225 | 141 | 0.2142 | 2739 | 2880 | 100 | 2.08-2.13 | 0.2227 | 143 | 0.2015 | 2699 | 2842 | 100 | 2.13-2.19 | 0.2102 | 146 | 0.2044 | 2741 | 2887 | 100 | 2.19-2.25 | 0.2269 | 135 | 0.1806 | 2680 | 2815 | 99 | 2.25-2.33 | 0.1934 | 147 | 0.198 | 2703 | 2850 | 99 | 2.33-2.41 | 0.2834 | 144 | 0.176 | 2731 | 2875 | 100 | 2.41-2.5 | 0.2077 | 150 | 0.1833 | 2674 | 2824 | 99 | 2.51-2.62 | 0.1971 | 144 | 0.1959 | 2715 | 2859 | 100 | 2.62-2.76 | 0.2276 | 144 | 0.1912 | 2739 | 2883 | 100 | 2.76-2.93 | 0.26 | 140 | 0.2002 | 2716 | 2856 | 100 | 2.93-3.16 | 0.2299 | 137 | 0.1806 | 2685 | 2822 | 100 | 3.16-3.47 | 0.1807 | 146 | 0.1658 | 2738 | 2884 | 100 | 3.47-3.97 | 0.185 | 142 | 0.1399 | 2699 | 2841 | 100 | 3.98-5.01 | 0.1385 | 142 | 0.1323 | 2720 | 2862 | 100 | 5.01-35.74 | 0.1885 | 147 | 0.1683 | 2704 | 2851 | 100 |
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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 | 8.3835 | 0.4007 | -1.191 | 3.4521 | 0.2466 | 2.3579 | 0.6301 | -0.2749 | -0.1581 | 0.5674 | -0.4522 | 0.3702 | -0.1072 | -0.4031 | -0.1518 | 0.5825 | -0.0284 | 0.0368 | 0.3718 | -0.0058 | 0.2891 | -27.4227 | -1.7145 | -4.6477 | 2 | 1.0422 | 0.9042 | -0.1367 | 5.7032 | 0.1574 | 2.2572 | -0.0789 | 0.0085 | -0.002 | -0.1279 | 0.0841 | -0.1108 | -0.1399 | -0.1345 | -0.0042 | 0.3519 | 0.0237 | 0.0229 | 0.2547 | -0.0039 | 0.2163 | -19.4567 | 3.0018 | -17.9341 | 3 | 1.5567 | 1.2338 | 1.5955 | 3.7557 | -0.0966 | 4.0398 | -0.0186 | -0.2143 | 0.2933 | 0.2204 | -0.0445 | -0.3629 | -0.6914 | -0.0381 | 0.0408 | 0.6385 | 0.0041 | -0.0018 | 0.3678 | -0.0165 | 0.3941 | -15.2696 | 12.1236 | -9.6938 | 4 | 8.2138 | 1.3196 | 1.7729 | 4.6104 | 0.0869 | 5.684 | 0.2538 | -0.888 | 0.5377 | 0.6252 | -0.2586 | 0.1601 | -0.5658 | -0.7716 | 0.0503 | 0.6513 | 0.0331 | 0.1042 | 0.3994 | -0.0454 | 0.367 | -26.6826 | 9.2596 | -3.0236 | 5 | 6.173 | -0.8908 | 2.0748 | 2.3492 | -0.0304 | 5.1902 | -0.1405 | 0.5474 | -0.0391 | -0.447 | -0.0097 | 0.2192 | 0.1886 | -0.4135 | 0.1025 | 0.5794 | -0.023 | 0.0756 | 0.388 | 0.0067 | 0.3449 | -19.0282 | -24.5774 | -27.8357 | 6 | 1.8532 | -1.9061 | 0.7268 | 5.4057 | -0.8058 | 3.2105 | -0.0389 | -0.1774 | 0.0019 | 0.4443 | 0.1186 | 0.0207 | 0.0103 | -0.2364 | -0.0699 | 0.3409 | -0.034 | -0.0051 | 0.2621 | -0.0026 | 0.2211 | -19.5475 | -21.6697 | -12.1748 | 7 | 1.693 | -1.0414 | -1.3903 | 4.4253 | -1.1635 | 4.1406 | -0.0195 | -0.136 | -0.0626 | 0.3599 | 0.0408 | -0.4465 | 0.3247 | 0.1152 | -0.0178 | 0.4239 | -0.0223 | -0.0623 | 0.2746 | -0.0017 | 0.302 | -11.9279 | -33.74 | -12.6438 | 8 | 9.7374 | -0.7096 | -1.3577 | 2.5168 | 0.0467 | 4.4784 | 0.2377 | 0.5939 | -0.4134 | -0.5411 | -0.0797 | 0.008 | 0.289 | -0.3417 | -0.1136 | 0.5957 | -0.0002 | -0.009 | 0.3538 | 0.0007 | 0.2907 | -16.0015 | -33.133 | -27.5193 |
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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 0 through 25 )A0 - 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 25 )B0 - 25 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 26 through 93 )B26 - 93 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 94 through 141 )B94 - 141 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 142 through 154 )B142 - 154 | | | | | | | | | | | | | | | | |
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