ソフトウェア | 名称 | 分類 |
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HKL-2000 | データ収集 | SHELXS | 位相決定 | PHENIX | 精密化 | HKL-2000 | データ削減 | HKL-2000 | データスケーリング |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.65→66.759 Å / SU ML: 0.34 / σ(F): 1.8 / 位相誤差: 24.77 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2254 | 1919 | 4.61 % | RANDOM |
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Rwork | 0.1807 | - | - | - |
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obs | 0.1829 | 41661 | 99.97 % | - |
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all | - | 41673 | - | - |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 2.65→66.759 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8516 | 0 | 0 | 128 | 8644 |
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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_d0.004 | 8670 | X-RAY DIFFRACTION | f_angle_d0.904 | 11781 | X-RAY DIFFRACTION | f_dihedral_angle_d13.819 | 3164 | X-RAY DIFFRACTION | f_chiral_restr0.062 | 1388 | X-RAY DIFFRACTION | f_plane_restr0.004 | 1514 | | | | | |
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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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2.65-2.7163 | 0.3342 | 122 | 0.2505 | 2838 | X-RAY DIFFRACTION | 100 | 2.7163-2.7898 | 0.283 | 155 | 0.2322 | 2819 | X-RAY DIFFRACTION | 100 | 2.7898-2.8719 | 0.3042 | 144 | 0.229 | 2822 | X-RAY DIFFRACTION | 100 | 2.8719-2.9645 | 0.2678 | 125 | 0.2243 | 2845 | X-RAY DIFFRACTION | 100 | 2.9645-3.0705 | 0.2413 | 125 | 0.2159 | 2799 | X-RAY DIFFRACTION | 100 | 3.0705-3.1934 | 0.2487 | 142 | 0.1937 | 2821 | X-RAY DIFFRACTION | 100 | 3.1934-3.3388 | 0.2611 | 133 | 0.1928 | 2844 | X-RAY DIFFRACTION | 100 | 3.3388-3.5148 | 0.2223 | 131 | 0.1805 | 2833 | X-RAY DIFFRACTION | 100 | 3.5148-3.735 | 0.2462 | 130 | 0.1742 | 2833 | X-RAY DIFFRACTION | 100 | 3.735-4.0233 | 0.2176 | 135 | 0.1658 | 2841 | X-RAY DIFFRACTION | 100 | 4.0233-4.4281 | 0.2042 | 129 | 0.1525 | 2854 | X-RAY DIFFRACTION | 100 | 4.4281-5.0687 | 0.1961 | 151 | 0.1503 | 2843 | X-RAY DIFFRACTION | 100 | 5.0687-6.3852 | 0.2323 | 145 | 0.2036 | 2847 | X-RAY DIFFRACTION | 100 | 6.3852-66.7801 | 0.1829 | 152 | 0.1653 | 2903 | 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 | 1.0256 | -0.3702 | 0.8041 | 1.6072 | -0.4533 | 0.6326 | -0.3175 | 0.9205 | -0.6267 | -0.3275 | 0.4169 | 0.1724 | 0.5006 | -0.0686 | -0.0178 | 0.5427 | -0.2425 | 0.0624 | 0.4969 | -0.2633 | 0.5846 | 40.0507 | 22.916 | 35.3779 | 2 | 2.0563 | 0.3791 | 0.8377 | 1.9608 | -0.8288 | 1.3784 | -0.2549 | 0.8363 | 0.2767 | -0.1029 | 0.1802 | 1.0194 | -0.3915 | -0.3584 | -0.0545 | 0.5814 | -0.2669 | -0.1011 | 0.6252 | 0.046 | 0.7335 | 22.8474 | 35.9814 | 33.1164 | 3 | 3.9607 | 2.1723 | 0.4338 | 1.44 | 1.1547 | 2.1548 | -0.3607 | 0.6115 | -0.191 | -0.2054 | 0.305 | 0.0128 | 0.1726 | 0.0198 | 0.0133 | 0.3005 | -0.0951 | 0.0221 | 0.1581 | -0.0135 | 0.2553 | 46.9408 | 34.6271 | 42.3195 | 4 | 3.2409 | 1.2206 | -0.1627 | 1.8884 | 0.1415 | 2.843 | 0.0053 | -0.1585 | 0.0612 | 0.0826 | -0.0054 | -0.1052 | 0.1817 | 0.2456 | -0.0173 | 0.1873 | 0.0473 | -0.005 | 0.0515 | 0.0107 | 0.1916 | 62.4005 | 46.5357 | 60.004 | 5 | 3.2787 | 1.0529 | 1.9165 | 1.1639 | 1.0408 | 1.6709 | 0.2033 | -0.9878 | 0.1296 | 0.3222 | -0.4416 | 0.2577 | 0.3065 | -0.459 | -0.044 | 0.4249 | -0.2123 | 0.1393 | 0.596 | -0.0127 | 0.3549 | 29.9216 | 32.5343 | 76.1061 |
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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' and (resid 1 through 70 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 71 through 180 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 181 through 327 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 328 through 591 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 592 through 1149 ) | | | | |
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