ソフトウェア | 名称 | バージョン | 分類 |
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iMOSFLM | | データ削減 | Aimless | 0.5.31データスケーリング | PHASER | 2.7.17位相決定 | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.24 | 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: 1.6→45.318 Å / SU ML: 0.18 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 24.46
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2414 | 1661 | 5.14 % |
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Rwork | 0.2036 | - | - |
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obs | 0.2053 | 32335 | 98.88 % |
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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: 78.19 Å2 / Biso mean: 28.3835 Å2 / Biso min: 12.86 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.6→45.318 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1570 | 0 | 12 | 203 | 1785 |
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Biso mean | - | - | 63.34 | 42.63 | - |
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残基数 | - | - | - | - | 219 |
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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 | 1671 | X-RAY DIFFRACTION | f_angle_d0.917 | 2255 | X-RAY DIFFRACTION | f_chiral_restr0.04 | 263 | X-RAY DIFFRACTION | f_plane_restr0.005 | 274 | X-RAY DIFFRACTION | f_dihedral_angle_d15.147 | 641 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 2 | B856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 3 | C856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 4 | D856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 5 | E856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 6 | F856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL1 | 7 | G856 | X-RAY DIFFRACTION | 6.593 | TORSIONAL | | | | | | | | | | | | | |
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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: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.6-1.6471 | 0.2662 | 145 | 0.2185 | 2450 | 2595 | 98 | 1.6471-1.7002 | 0.2789 | 132 | 0.2239 | 2494 | 2626 | 98 | 1.7002-1.761 | 0.2177 | 150 | 0.2119 | 2499 | 2649 | 98 | 1.761-1.8315 | 0.2511 | 145 | 0.2079 | 2483 | 2628 | 98 | 1.8315-1.9149 | 0.2536 | 149 | 0.189 | 2517 | 2666 | 99 | 1.9149-2.0158 | 0.2845 | 134 | 0.2236 | 2547 | 2681 | 99 | 2.0158-2.1421 | 0.2689 | 139 | 0.1965 | 2539 | 2678 | 99 | 2.1421-2.3075 | 0.2275 | 141 | 0.1812 | 2564 | 2705 | 99 | 2.3075-2.5397 | 0.2346 | 122 | 0.1826 | 2584 | 2706 | 99 | 2.5397-2.9072 | 0.2112 | 134 | 0.1908 | 2594 | 2728 | 100 | 2.9072-3.6625 | 0.2272 | 133 | 0.201 | 2643 | 2776 | 100 | 3.6625-45.3357 | 0.2536 | 137 | 0.2242 | 2760 | 2897 | 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 | 1.1623 | -0.2833 | 0.1968 | 1.1 | -1.3981 | 2.6835 | -0.1163 | -0.0844 | 0.1466 | 0.2673 | 0.051 | -0.0598 | -1.2803 | 0.0242 | 0.1908 | 0.2229 | -0.0105 | -0.044 | 0.1236 | -0.0383 | 0.2534 | 8.2568 | 32.8995 | 23.9661 | 2 | 1.1172 | 0.0356 | -0.716 | 1.1219 | -0.7204 | 2.4047 | -0.0764 | -0.0141 | -0.1653 | 0.0623 | -0.0278 | -0.0475 | 1.0043 | -0.2875 | 0.1479 | 0.2064 | -0.0396 | -0.0028 | 0.1158 | 0.0242 | 0.2233 | 6.3774 | 12.7131 | 22.8919 | 3 | 0.8942 | -0.1539 | -0.0226 | 1.0025 | -0.2578 | 6.0513 | -0.0713 | -0.0405 | 0.0898 | 0.2353 | -0.0259 | -0.1735 | -0.7605 | 0.6198 | 0.1021 | 0.1863 | -0.0779 | -0.0598 | 0.1733 | 0.0196 | 0.2188 | 16.401 | 30.4453 | 22.7899 | 4 | 0.9827 | -0.0817 | 0.516 | 1.556 | -2.0725 | 3.4267 | 0.1225 | 0.0455 | -0.0795 | 0.0592 | -0.0669 | -0.1271 | -0.0097 | 1.1283 | -0.0621 | 0.1446 | 0.0052 | -0.0406 | 0.2625 | 0.0226 | 0.2701 | 19.5745 | 21.6781 | 23.2064 | 5 | 1.2073 | 0.1379 | 0.1861 | 1.6969 | -0.9955 | 7.0624 | 0.0535 | -0.114 | -0.1746 | 0.0272 | 0.0055 | -0.1754 | 0.8648 | 0.6335 | 0.0142 | 0.1653 | 0.0572 | -0.0361 | 0.1394 | 0.0212 | 0.2412 | 15.0955 | 14.0849 | 23.2319 | 6 | 0.9041 | 0.0757 | -0.7928 | 1.6575 | 0.0993 | 2.1525 | 0.1126 | -0.0432 | 0.0663 | 0.2491 | 0.0639 | 0.034 | -0.3285 | -0.3328 | -0.1103 | 0.1604 | 0.0124 | 0.011 | 0.1788 | -0.0348 | 0.2108 | 0.616 | 27.8379 | 24.1016 | 7 | 1.4014 | 0.2245 | -0.1517 | 1.1859 | 0.5741 | 2.2548 | 0.0787 | -0.0651 | -0.0042 | 0.125 | -0.0192 | 0.0403 | 0.2556 | -0.7902 | -0.0322 | 0.135 | -0.0261 | -0.0137 | 0.1985 | 0.0153 | 0.2093 | -0.1174 | 19.0214 | 22.4196 |
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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 1 through 30 )A1 - 30 | 2 | X-RAY DIFFRACTION | 2 | chain 'D' and (resid 1 through 30 )D1 - 30 | 3 | X-RAY DIFFRACTION | 3 | chain 'G' and (resid 1 through 30 )G1 - 30 | 4 | X-RAY DIFFRACTION | 4 | chain 'F' and (resid 1 through 30 )F1 - 30 | 5 | X-RAY DIFFRACTION | 5 | chain 'E' and (resid 1 through 30 )E1 - 30 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 1 through 30 )B1 - 30 | 7 | X-RAY DIFFRACTION | 7 | chain 'C' and (resid 1 through 30 )C1 - 30 | | | | | | | | | | | | | | |
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