ソフトウェア | 名称 | バージョン | 分類 |
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SERGUI | | データ収集 | PHENIX | (phenix.refine: 1.8.2_1309)モデル構築 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | MOSFLM | | データ削減 | Aimless | | データスケーリング | PHENIX | 1.8.2_1309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: Bromide Soaked SAD Crystal Structure 解像度: 1.55→39.759 Å / SU ML: 0.13 / σ(F): 1.36 / 位相誤差: 16.84 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1767 | 1985 | 5.24 % |
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Rwork | 0.1654 | - | - |
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obs | 0.166 | 37909 | 100 % |
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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: 1.55→39.759 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1374 | 0 | 0 | 226 | 1600 |
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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_d0.006 | 1433 | X-RAY DIFFRACTION | f_angle_d0.968 | 1945 | X-RAY DIFFRACTION | f_dihedral_angle_d12.103 | 527 | X-RAY DIFFRACTION | f_chiral_restr0.068 | 213 | X-RAY DIFFRACTION | f_plane_restr0.004 | 252 | | | | | |
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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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1.5501-1.5888 | 0.2909 | 145 | 0.2639 | 2565 | X-RAY DIFFRACTION | 100 | 1.5888-1.6318 | 0.2286 | 144 | 0.227 | 2522 | X-RAY DIFFRACTION | 100 | 1.6318-1.6798 | 0.207 | 142 | 0.1995 | 2555 | X-RAY DIFFRACTION | 100 | 1.6798-1.734 | 0.2002 | 141 | 0.184 | 2568 | X-RAY DIFFRACTION | 100 | 1.734-1.796 | 0.1966 | 139 | 0.179 | 2537 | X-RAY DIFFRACTION | 100 | 1.796-1.8679 | 0.1815 | 138 | 0.1652 | 2580 | X-RAY DIFFRACTION | 100 | 1.8679-1.9529 | 0.1754 | 140 | 0.1526 | 2536 | X-RAY DIFFRACTION | 100 | 1.9529-2.0559 | 0.1606 | 141 | 0.1437 | 2573 | X-RAY DIFFRACTION | 100 | 2.0559-2.1847 | 0.1741 | 140 | 0.1553 | 2561 | X-RAY DIFFRACTION | 100 | 2.1847-2.3534 | 0.1964 | 142 | 0.1491 | 2550 | X-RAY DIFFRACTION | 100 | 2.3534-2.5902 | 0.1727 | 143 | 0.1571 | 2576 | X-RAY DIFFRACTION | 100 | 2.5902-2.9649 | 0.1847 | 141 | 0.1689 | 2588 | X-RAY DIFFRACTION | 100 | 2.9649-3.735 | 0.1669 | 144 | 0.1539 | 2566 | X-RAY DIFFRACTION | 100 | 3.735-39.772 | 0.1541 | 145 | 0.1695 | 2647 | 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 | 1.249 | -0.6912 | 0.4366 | 1.0449 | -1.5555 | 4.4077 | -0.0049 | -0.156 | -0.2625 | -0.0986 | 0.2393 | 0.2272 | 0.8789 | -0.4129 | -0.175 | 0.1351 | 0.0529 | -0.0057 | 0.155 | 0.0445 | 0.1518 | 25.0595 | 26.9317 | 42.7732 | 2 | 2.4133 | -0.2535 | -0.144 | 3.6753 | -0.3649 | 1.1173 | -0.0127 | -0.0269 | -0.0395 | 0.0044 | 0.0674 | -0.1372 | 0.1979 | 0.1835 | -0.0542 | 0.1216 | 0.0872 | -0.0098 | 0.1501 | -0.0147 | 0.0958 | 36.5381 | 28.5337 | 42.8209 | 3 | 1.6203 | 0.0678 | 0.9932 | 0.4407 | 0.0614 | 4.068 | 0.1684 | 0.0684 | -0.1129 | -0.0497 | 0.0413 | 0.0122 | 0.3752 | 0.0546 | -0.1707 | 0.1376 | 0.073 | -0.0194 | 0.1538 | 0.0151 | 0.1243 | 28.8077 | 33.1979 | 32.8131 | 4 | 2.721 | 0.8048 | 1.7533 | 1.4565 | 0.6028 | 4.3013 | -0.0763 | 0.296 | 0.2177 | -0.0689 | 0.0241 | 0.0749 | -0.3091 | 0.4099 | 0.0788 | 0.0643 | 0.0393 | 0.0235 | 0.2053 | 0.0013 | 0.1549 | 38.5129 | 42.9443 | 31.4215 | 5 | 3.5438 | 1.3153 | 2.2351 | 1.1214 | 0.5075 | 3.2921 | -0.0594 | 0.0657 | 0.3847 | -0.0962 | 0.0313 | 0.2077 | -0.3092 | -0.0677 | 0.0077 | 0.1262 | 0.0628 | 0.0146 | 0.1465 | 0.0109 | 0.1577 | 30.7286 | 42.8526 | 32.6054 | 6 | 5.9238 | -0.6146 | 0.6372 | 3.4274 | 0.0542 | 0.0958 | 0.1052 | 0.7353 | -0.0642 | -0.3534 | 0.2492 | -0.2649 | 0.0309 | 0.4715 | -0.1571 | 0.1771 | 0.0886 | -0.0141 | 0.3229 | -0.0553 | 0.1337 | 28.7593 | 37.7367 | 16.6829 |
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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 33 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 34 through 73 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 74 through 92 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 93 through 127 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 128 through 161 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 162 through 174 ) | | | | | |
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