ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 4HT5 解像度: 2.1→48.6 Å / SU ML: 0.23 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 23.32
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2239 | 3247 | 5 % |
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Rwork | 0.1817 | - | - |
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obs | 0.1838 | 64967 | 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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精密化ステップ | サイクル: LAST / 解像度: 2.1→48.6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9031 | 0 | 2 | 354 | 9387 |
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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_d0.005 | 9172 | X-RAY DIFFRACTION | f_angle_d0.872 | 12442 | X-RAY DIFFRACTION | f_dihedral_angle_d13.994 | 3296 | X-RAY DIFFRACTION | f_chiral_restr0.031 | 1460 | X-RAY DIFFRACTION | f_plane_restr0.003 | 1627 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.1-2.1313 | 0.2766 | 147 | 0.241 | 2673 | X-RAY DIFFRACTION | 100 | 2.1313-2.1646 | 0.3324 | 125 | 0.237 | 2686 | X-RAY DIFFRACTION | 100 | 2.1646-2.2001 | 0.2769 | 138 | 0.2227 | 2601 | X-RAY DIFFRACTION | 100 | 2.2001-2.2381 | 0.2905 | 151 | 0.2245 | 2666 | X-RAY DIFFRACTION | 100 | 2.2381-2.2788 | 0.26 | 140 | 0.2186 | 2661 | X-RAY DIFFRACTION | 100 | 2.2788-2.3226 | 0.3062 | 136 | 0.222 | 2680 | X-RAY DIFFRACTION | 100 | 2.3226-2.37 | 0.279 | 146 | 0.215 | 2647 | X-RAY DIFFRACTION | 100 | 2.37-2.4215 | 0.2454 | 132 | 0.2049 | 2666 | X-RAY DIFFRACTION | 100 | 2.4215-2.4779 | 0.2548 | 139 | 0.1993 | 2634 | X-RAY DIFFRACTION | 100 | 2.4779-2.5398 | 0.2547 | 155 | 0.201 | 2682 | X-RAY DIFFRACTION | 100 | 2.5398-2.6085 | 0.2867 | 129 | 0.2055 | 2649 | X-RAY DIFFRACTION | 100 | 2.6085-2.6853 | 0.2462 | 143 | 0.2014 | 2663 | X-RAY DIFFRACTION | 100 | 2.6853-2.7719 | 0.2611 | 138 | 0.2028 | 2695 | X-RAY DIFFRACTION | 100 | 2.7719-2.871 | 0.2439 | 141 | 0.2003 | 2689 | X-RAY DIFFRACTION | 100 | 2.871-2.9859 | 0.2228 | 140 | 0.2004 | 2672 | X-RAY DIFFRACTION | 100 | 2.9859-3.1218 | 0.2396 | 143 | 0.1992 | 2670 | X-RAY DIFFRACTION | 100 | 3.1218-3.2863 | 0.2353 | 136 | 0.1913 | 2677 | X-RAY DIFFRACTION | 100 | 3.2863-3.4922 | 0.2381 | 147 | 0.1857 | 2700 | X-RAY DIFFRACTION | 100 | 3.4922-3.7617 | 0.2167 | 140 | 0.161 | 2695 | X-RAY DIFFRACTION | 100 | 3.7617-4.1401 | 0.1931 | 140 | 0.1503 | 2699 | X-RAY DIFFRACTION | 100 | 4.1401-4.7387 | 0.1716 | 143 | 0.1443 | 2726 | X-RAY DIFFRACTION | 100 | 4.7387-5.9686 | 0.1965 | 146 | 0.1588 | 2744 | X-RAY DIFFRACTION | 100 | 5.9686-48.6126 | 0.1744 | 152 | 0.1675 | 2845 | X-RAY DIFFRACTION | 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 | 0.9187 | 0.0087 | 0.0218 | 3.7366 | 0.9224 | 1.6668 | 0.0452 | 0.2267 | -0.0224 | -0.4963 | -0.0458 | 0.085 | -0.152 | -0.0253 | 0.0177 | 0.2734 | 0.0374 | -0.0003 | 0.2684 | 0.0099 | 0.1504 | 48.2909 | 66.1444 | 13.2907 | 2 | 0.935 | -0.8811 | 0.0997 | 2.8272 | -0.95 | 1.6111 | -0.0697 | -0.1595 | -0.0136 | 0.2555 | 0.0854 | -0.0424 | -0.0822 | 0.0076 | -0.0096 | 0.2039 | -0.0383 | -0.0099 | 0.2118 | -0.0028 | 0.1404 | 48.7995 | 63.2129 | 47.1635 | 3 | 1.352 | -0.5561 | -0.1403 | 1.3824 | -0.4308 | 2.3085 | 0.1244 | 0.1151 | -0.456 | -0.2662 | -0.0537 | 0.2267 | 0.584 | 0.0478 | -0.0636 | 0.3777 | 0.0214 | -0.1066 | 0.2042 | -0.0489 | 0.3598 | 48.0274 | 35.611 | 27.5894 | 4 | 2.1766 | -0.2741 | -0.1384 | 2.1146 | -1.3339 | 1.8173 | 0.2317 | 0.4601 | -0.6831 | -0.5429 | -0.0251 | 0.2479 | 0.5075 | -0.1226 | -0.2047 | 0.4512 | 0.0388 | -0.2101 | 0.4194 | -0.1562 | 0.5627 | 19.0123 | 46.9431 | 11.9095 | 5 | 2.0617 | -0.1257 | 0.7895 | 1.6004 | -0.5046 | 4.1892 | 0.0354 | -0.041 | 0.1804 | 0.0263 | -0.0185 | 0.1869 | -0.3747 | -0.2225 | -0.0419 | 0.2112 | 0.0353 | 0.011 | 0.1974 | 0.0115 | 0.2618 | 18.8566 | 73.839 | 31.0914 | 6 | 1.9757 | -0.3102 | 0.1039 | 1.9579 | 0.5823 | 2.0409 | 0.0585 | -0.4328 | -0.7947 | 0.1902 | 0.0151 | 0.4168 | 0.3915 | -0.2058 | -0.0626 | 0.3629 | -0.1269 | -0.0644 | 0.4076 | 0.2385 | 0.634 | 18.112 | 42.7954 | 44.6751 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A'2 | X-RAY DIFFRACTION | 2 | chain 'B'3 | X-RAY DIFFRACTION | 3 | chain 'C'4 | X-RAY DIFFRACTION | 4 | chain 'D'5 | X-RAY DIFFRACTION | 5 | chain 'E'6 | X-RAY DIFFRACTION | 6 | chain 'F' | | | | | |
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