ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | SCALA | 3.3.20データスケーリング | PDB_EXTRACT | 3.24 | データ抽出 | xia2 | | データ削減 | 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: 6DBA 解像度: 1.5→36.145 Å / SU ML: 0.1 / 交差検証法: THROUGHOUT / σ(F): 1.39 / 位相誤差: 17.46 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1903 | 1310 | 5.1 % |
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Rwork | 0.176 | - | - |
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obs | 0.1767 | 25678 | 99.04 % |
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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: 1.5→36.145 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 853 | 0 | 14 | 141 | 1008 |
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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 | 896 | X-RAY DIFFRACTION | f_angle_d0.875 | 1224 | X-RAY DIFFRACTION | f_dihedral_angle_d7.719 | 508 | X-RAY DIFFRACTION | f_chiral_restr0.053 | 131 | X-RAY DIFFRACTION | f_plane_restr0.006 | 157 | | | | | |
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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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1.5-1.5601 | 0.1977 | 143 | 0.1854 | 2455 | X-RAY DIFFRACTION | 93 | 1.5601-1.6311 | 0.2008 | 140 | 0.1761 | 2669 | X-RAY DIFFRACTION | 100 | 1.6311-1.7171 | 0.1917 | 147 | 0.1717 | 2676 | X-RAY DIFFRACTION | 100 | 1.7171-1.8246 | 0.1807 | 147 | 0.172 | 2682 | X-RAY DIFFRACTION | 100 | 1.8246-1.9655 | 0.1826 | 143 | 0.1655 | 2685 | X-RAY DIFFRACTION | 100 | 1.9655-2.1633 | 0.1834 | 143 | 0.1587 | 2724 | X-RAY DIFFRACTION | 100 | 2.1633-2.4762 | 0.1806 | 140 | 0.1609 | 2741 | X-RAY DIFFRACTION | 100 | 2.4762-3.1195 | 0.181 | 164 | 0.1752 | 2775 | X-RAY DIFFRACTION | 100 | 3.1195-36.1554 | 0.2029 | 143 | 0.1886 | 2961 | X-RAY DIFFRACTION | 98 |
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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 | 4.1612 | 4.715 | 4.6469 | 5.7931 | 5.9916 | 8.5393 | 0.3967 | -0.1416 | 0.3834 | -0.092 | -0.5998 | 0.4622 | -0.2603 | -1.3095 | 0.2912 | 0.2063 | 0.04 | 0.0215 | 0.3281 | 0.0286 | 0.2302 | 6.7933 | -10.5569 | -16.5418 | 2 | 2.7675 | 2.0561 | 1.8116 | 1.5275 | 1.3814 | 4.6093 | 0.1975 | 0.0157 | 0.0694 | 0.6145 | 0.1096 | 0 | -0.9185 | 0.065 | -0.2673 | 0.4248 | -0.0199 | 0.0578 | 0.1422 | -0.0143 | 0.3514 | 22.5141 | 4.6219 | -14.2692 | 3 | 8.0138 | 6.9921 | 2.7134 | 7.4237 | 3.6455 | 7.1942 | 0.0015 | 0.0884 | 0.2148 | 0.3111 | 0.232 | 0.198 | -0.5581 | -0.1892 | -0.1817 | 0.2674 | 0.0524 | 0.0372 | 0.1509 | 0.0304 | 0.223 | 13.1193 | -4.8216 | -11.0194 | 4 | 3.8734 | 1.0976 | -2.2657 | 4.4665 | -0.3595 | 7.2376 | 0.1589 | 0.5368 | 0.0907 | 0.1287 | -0.0924 | 0.6554 | -0.557 | -0.9291 | -0.0597 | 0.1921 | 0.0418 | 0.043 | 0.255 | 0.0207 | 0.2164 | 4.5312 | -16.5685 | -7.753 | 5 | 3.7431 | 2.1144 | -2.9843 | 4.3105 | -3.5404 | 3.5188 | 0.0194 | -0.0427 | 0.0743 | -0.1814 | -0.0875 | 0.0385 | 0.1541 | 0.1214 | 0.1052 | 0.1531 | -0.013 | -0.0052 | 0.1217 | -0.0013 | 0.1404 | 19.5836 | -13.9273 | -14.3411 | 6 | 7.3638 | 2.7349 | -3.6779 | 3.7261 | -1.9679 | 5.6582 | -0.0476 | -0.2188 | -0.0552 | 0.142 | -0.0675 | -0.2639 | -0.2036 | 0.3501 | 0.0758 | 0.1775 | -0.0231 | -0.0151 | 0.1367 | 0.0158 | 0.1121 | 23.3797 | -10.4875 | -7.3619 | 7 | 3.6698 | 4.6475 | -2.1345 | 5.9317 | -2.4049 | 3.7118 | 0.1509 | -0.1041 | 0.5178 | 0.321 | 0.0584 | 0.3673 | -0.3715 | -0.1221 | -0.2328 | 0.2491 | 0.0343 | 0.0351 | 0.164 | 0.0121 | 0.193 | 12.3748 | -7.6353 | -6.4868 | 8 | 0.9393 | 0.4508 | -0.5778 | 3.4557 | -1.2734 | 1.7634 | 0.0543 | 0.1248 | 0.1537 | 0.0961 | 0.0309 | 0.1485 | -0.1637 | 0.0438 | -0.0674 | 0.147 | -0.0009 | 0.0025 | 0.1609 | 0.0192 | 0.1273 | 17.9271 | -12.31 | -17.8729 | 9 | 2.5317 | 3.8396 | 2.5975 | 8.0717 | 0.5014 | 8.066 | 0.149 | 0.0841 | 0.5533 | 0.4082 | 0.0293 | 0.103 | -0.8893 | 0.2082 | -0.0777 | 0.3322 | -0.0236 | 0.0514 | 0.1638 | 0.0051 | 0.2236 | 21.5757 | 1.023 | -20.0631 |
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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 'D' and (resid 1 through 7 )2 | X-RAY DIFFRACTION | 2 | chain 'D' and (resid 8 through 17 )3 | X-RAY DIFFRACTION | 3 | chain 'D' and (resid 18 through 24 )4 | X-RAY DIFFRACTION | 4 | chain 'D' and (resid 25 through 33 )5 | X-RAY DIFFRACTION | 5 | chain 'D' and (resid 34 through 57 )6 | X-RAY DIFFRACTION | 6 | chain 'D' and (resid 58 through 73 )7 | X-RAY DIFFRACTION | 7 | chain 'D' and (resid 74 through 83 )8 | X-RAY DIFFRACTION | 8 | chain 'D' and (resid 84 through 111 )9 | X-RAY DIFFRACTION | 9 | chain 'D' and (resid 112 through 117 ) | | | | | | | | |
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