ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | iMOSFLM | | データ削減 | SCALA | | データスケーリング | SHELXDE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 開始モデル: NONE 解像度: 1.75→29.476 Å / SU ML: 0.19 / σ(F): 1.39 / 位相誤差: 15.32 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1886 | 922 | 5.1 % |
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Rwork | 0.152 | - | - |
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obs | 0.1538 | 18067 | 99.81 % |
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溶媒の処理 | 減衰半径: 0.29 Å / VDWプローブ半径: 0.5 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 60.216 Å2 / ksol: 0.451 e/Å3 |
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原子変位パラメータ | Biso mean: 29 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.1288 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.3124 Å2 | 0 Å2 |
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3- | - | - | -0.1836 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→29.476 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1451 | 0 | 10 | 150 | 1611 |
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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_d0.016 | 1518 | X-RAY DIFFRACTION | f_angle_d1.5 | 2077 | X-RAY DIFFRACTION | f_dihedral_angle_d13.276 | 561 | X-RAY DIFFRACTION | f_chiral_restr0.106 | 235 | X-RAY DIFFRACTION | f_plane_restr0.006 | 265 | | | | | |
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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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1.75-1.8423 | 0.1906 | 133 | 0.1757 | 2386 | X-RAY DIFFRACTION | 100 | 1.8423-1.9577 | 0.1959 | 134 | 0.1604 | 2404 | X-RAY DIFFRACTION | 100 | 1.9577-2.1088 | 0.195 | 128 | 0.1433 | 2436 | X-RAY DIFFRACTION | 100 | 2.1088-2.321 | 0.1903 | 129 | 0.1415 | 2419 | X-RAY DIFFRACTION | 100 | 2.321-2.6566 | 0.1907 | 142 | 0.1446 | 2438 | X-RAY DIFFRACTION | 100 | 2.6566-3.3463 | 0.2159 | 122 | 0.1451 | 2481 | X-RAY DIFFRACTION | 100 | 3.3463-29.4805 | 0.1693 | 134 | 0.1592 | 2581 | X-RAY DIFFRACTION | 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 | 0.3955 | -0.1159 | -0.0711 | 0.4575 | 0.2165 | 1.8711 | 0.0666 | 0.1437 | -0.0407 | 0.0418 | 0.065 | 0.1951 | -0.1073 | -0.6846 | 0.028 | 0.102 | -0.02 | -0.0118 | 0.1949 | 0.023 | 0.1793 | 15.2926 | 5.4434 | 75.5633 | 2 | 1.1194 | -0.1373 | -0.259 | 1.6468 | -0.0743 | 1.0119 | 0 | 0.0518 | 0.024 | -0.2403 | 0.0818 | 0.3604 | 0.4777 | -0.2265 | -0.0572 | 0.1494 | -0.0457 | 0.0031 | 0.1602 | 0.0022 | 0.1338 | 23.2191 | 0.6272 | 69.3771 | 3 | 1.5953 | 0.2647 | -1.4096 | 0.8812 | 0 | 2.2007 | -0.0773 | -0.0021 | -0.1233 | -0.1073 | 0.0034 | -0.0521 | 0.3227 | 0.1698 | 0.0162 | 0.1454 | -0.0012 | -0.013 | 0.1363 | 0.0039 | 0.1377 | 27.4814 | 0.8246 | 73.7145 | 4 | 0.8936 | 0.1406 | 0.1995 | 0.6795 | 0.4119 | 0.6386 | -0.0751 | 0.067 | -0.2764 | -0.0712 | 0.2098 | -0.0638 | 0.533 | 0.1718 | 0.0866 | 0.216 | 0.0306 | 0.002 | 0.1357 | -0.0352 | 0.1717 | 29.3619 | -6.3032 | 69.6253 | 5 | 1.9723 | -0.8184 | -2.3071 | 0.588 | 1.3291 | 5.5778 | -0.2446 | 0.2422 | -0.493 | 0.1862 | -0.0712 | -0.0062 | 0.7729 | -0.5744 | -0.1253 | 0.3295 | 0.1205 | -0.0233 | 0.0865 | -0.0099 | 0.1894 | 33.4149 | -8.9256 | 80.0634 | 6 | 0.6299 | -0.0235 | 0.0173 | 0.5585 | -0.1857 | 1.5972 | -0.0821 | -0.1333 | -0.187 | 0.0273 | 0.106 | -0.0204 | 0.5379 | 0.151 | 0.2204 | 0.1676 | 0.0032 | -0.0184 | 0.1334 | -0.0021 | 0.1737 | 28.0714 | -0.9885 | 82.8895 | 7 | 0.2892 | -0.2045 | 0.1834 | 0.6247 | 0.1216 | 0.5816 | 0.0303 | -0.0872 | 0.1369 | 0.0842 | 0.0641 | -0.1739 | -0.0227 | 0.0595 | -0.0313 | 0.1182 | 0.0053 | -0.0048 | 0.1671 | -0.0252 | 0.1705 | 28.835 | 10.3388 | 84.7537 | 8 | 0.5347 | 0.5953 | 0.3095 | 0.8747 | -0.1183 | 1.1812 | 0.1058 | 0.0081 | -0.1195 | 0.0591 | 0.0508 | -0.1367 | 0.1253 | 0.2719 | 0.0642 | 0.1201 | 0.0392 | -0.0293 | 0.1716 | -0.0334 | 0.1553 | 31.2421 | 3.0268 | 83.7603 | 9 | 0.7644 | -0.2875 | 0.0319 | 0.9542 | 0.3681 | 0.1677 | -0.0897 | -0.2455 | 0.2157 | 0.1229 | 0.1187 | -0.1051 | -0.0435 | 0.0154 | -0.0149 | 0.1496 | 0.0146 | 0.0003 | 0.1752 | 0.0006 | 0.1389 | 19.7565 | 15.9193 | 76.8858 | 10 | 1.0489 | 0.6551 | -0.0096 | 1.6028 | 0.7949 | 0.5505 | 0.28 | 0.2897 | -0.0277 | -0.0473 | -0.1815 | 0.1611 | 0.1602 | -0.1452 | -0.1419 | 0.1788 | 0.0431 | -0.0204 | 0.1616 | 0.0398 | 0.1699 | 16.4997 | 13.6329 | 70.3287 | 11 | 0.9256 | -0.2137 | -0.1505 | 0.1113 | -0.168 | 0.613 | 0.2435 | -0.0531 | 0.2668 | -0.0316 | 0.023 | 0.0538 | -0.3519 | 0.1148 | -0.0958 | 0.151 | -0.0016 | 0.0286 | 0.144 | 0.0057 | 0.1598 | 24.1151 | 10.2229 | 69.6103 |
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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 (RESSEQ 2:11)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 12:30)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 31:42)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 43:60)5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESSEQ 61:76)6 | X-RAY DIFFRACTION | 6 | CHAIN A AND (RESSEQ 77:101)7 | X-RAY DIFFRACTION | 7 | CHAIN A AND (RESSEQ 102:120)8 | X-RAY DIFFRACTION | 8 | CHAIN A AND (RESSEQ 121:148)9 | X-RAY DIFFRACTION | 9 | CHAIN A AND (RESSEQ 149:168)10 | X-RAY DIFFRACTION | 10 | CHAIN A AND (RESSEQ 169:180)11 | X-RAY DIFFRACTION | 11 | CHAIN A AND (RESSEQ 181:193) | | | | | | | | | | |
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