ソフトウェア | 名称 | バージョン | 分類 |
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DNA | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.6→34.098 Å / SU ML: 0.13 / σ(F): 1.36 / 位相誤差: 19.8 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2084 | 1496 | 5.07 % |
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Rwork | 0.1914 | - | - |
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obs | 0.1923 | 29509 | 97.96 % |
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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 / 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: 1.6→34.098 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1361 | 0 | 0 | 130 | 1491 |
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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 | 1401 | X-RAY DIFFRACTION | f_angle_d0.912 | 1853 | X-RAY DIFFRACTION | f_dihedral_angle_d12.742 | 513 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 213 | X-RAY DIFFRACTION | f_plane_restr0.004 | 223 | | | | | |
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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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1.6-1.6517 | 0.2294 | 116 | 0.1783 | 2509 | X-RAY DIFFRACTION | 99 | 1.6517-1.7107 | 0.2003 | 125 | 0.1867 | 2518 | X-RAY DIFFRACTION | 99 | 1.7107-1.7792 | 0.2066 | 139 | 0.1838 | 2362 | X-RAY DIFFRACTION | 94 | 1.7792-1.8602 | 0.2043 | 129 | 0.1799 | 2522 | X-RAY DIFFRACTION | 98 | 1.8602-1.9582 | 0.2315 | 140 | 0.1801 | 2553 | X-RAY DIFFRACTION | 99 | 1.9582-2.0809 | 0.206 | 153 | 0.1812 | 2536 | X-RAY DIFFRACTION | 99 | 2.0809-2.2415 | 0.2048 | 126 | 0.1676 | 2576 | X-RAY DIFFRACTION | 99 | 2.2415-2.467 | 0.1993 | 134 | 0.1827 | 2525 | X-RAY DIFFRACTION | 97 | 2.467-2.8239 | 0.2205 | 151 | 0.1948 | 2523 | X-RAY DIFFRACTION | 97 | 2.8239-3.5572 | 0.1978 | 151 | 0.205 | 2651 | X-RAY DIFFRACTION | 100 | 3.5572-34.1057 | 0.2101 | 132 | 0.2043 | 2738 | X-RAY DIFFRACTION | 96 |
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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 | 1.4686 | -0.2361 | -1.7425 | 0.5697 | -0.029 | 6.9809 | 0.1179 | -0.1621 | 0.1369 | 0.0253 | 0.0599 | -0.0213 | -0.1497 | 0.7782 | -0.0744 | 0.0626 | -0.0025 | 0.016 | 0.1184 | -0.0061 | 0.1435 | -2.6031 | -14.7671 | -22.1627 | 2 | 1.3904 | -0.6251 | -1.6283 | 1.5266 | 0.9642 | 6.0607 | -0.0803 | -0.0776 | 0.0147 | 0.1033 | 0.1043 | -0.0522 | 0.7635 | 0.4026 | 0.0798 | 0.0848 | 0.0327 | -0.0011 | 0.0891 | -0.019 | 0.1343 | -5.811 | -23.0921 | -21.9719 | 3 | 1.5329 | 0.3458 | -0.4248 | 0.9396 | -0.2969 | 1.8348 | 0.1538 | 0.0097 | 0.1758 | 0.0942 | 0.0003 | -0.0003 | -0.6095 | 0.4381 | -0.0316 | 0.1179 | 0.0047 | 0.0218 | 0.0665 | 0.0152 | 0.1461 | -7.8741 | -7.6207 | -23.2021 | 4 | 1.4713 | -0.3498 | -0.2592 | 0.8124 | 0.5546 | 6.6242 | 0.1126 | -0.0423 | -0.0743 | -0.0051 | -0.0757 | 0.1157 | 0.0743 | -0.8485 | 0.0304 | 0.065 | -0.0097 | -0.013 | 0.1522 | -0.0009 | 0.1648 | -20.3752 | -16.8889 | -23.4977 | 5 | 1.1831 | -0.1883 | 0.7116 | 1.0429 | -0.1606 | 1.6324 | 0.1067 | -0.0339 | 0.0031 | 0.0007 | 0.0675 | -0.032 | -0.6051 | -0.3219 | -0.0332 | 0.0975 | 0.0446 | -0.003 | 0.1031 | 0.0105 | 0.1188 | -16.9704 | -8.6197 | -24.4738 | 6 | 2.1205 | 0.0218 | -0.4755 | 1.6741 | 0.6414 | 2.1727 | 0.0674 | 0.1698 | -0.0654 | 0.0635 | -0.004 | 0.0123 | 0.5818 | -0.4942 | 0.1193 | 0.116 | -0.0134 | -0.0178 | 0.09 | -0.0195 | 0.1466 | -14.7957 | -24.1119 | -22.7672 |
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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 1:30)2 | X-RAY DIFFRACTION | 2 | CHAIN B AND (RESID 1:30)3 | X-RAY DIFFRACTION | 3 | CHAIN C AND (RESID 1:30)4 | X-RAY DIFFRACTION | 4 | CHAIN E AND (RESID 1:30)5 | X-RAY DIFFRACTION | 5 | CHAIN F AND (RESID 1:30)6 | X-RAY DIFFRACTION | 6 | CHAIN D AND (RESID 1:31) | | | | | |
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