ソフトウェア | 名称 | バージョン | 分類 |
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MAR345 | | データ収集 | SHARP | | 位相決定 | PHENIX | (phenix.refine)精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: 単一同系置換・異常分散 / 解像度: 2.2→14.979 Å / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.847 / SU ML: 1.65 / 交差検証法: THROUGHOUT / σ(F): 0.03 / σ(I): 0 / 位相誤差: 21.66 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2043 | 3003 | 7.74 % | RANDOM |
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Rwork | 0.1725 | 35819 | - | - |
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all | 0.175 | 41385 | - | - |
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obs | 0.175 | 38822 | 93.19 % | - |
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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 / Bsol: 54.955 Å2 / ksol: 0.316 e/Å3 |
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原子変位パラメータ | Biso max: 121.55 Å2 / Biso mean: 47.053 Å2 / Biso min: 18.64 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 12.338 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -11.287 Å2 | 0 Å2 |
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3- | - | - | -1.051 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→14.979 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4054 | 0 | 0 | 171 | 4225 |
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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 | 4166 | X-RAY DIFFRACTION | f_angle_d1.049 | 5706 | X-RAY DIFFRACTION | f_dihedral_angle_d15.722 | 1389 | X-RAY DIFFRACTION | f_chiral_restr0.071 | 623 | X-RAY DIFFRACTION | f_plane_restr0.004 | 752 | | | | | |
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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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2.2-2.236 | 0.3188 | 123 | 0.2598 | 1501 | X-RAY DIFFRACTION | 83 | 2.236-2.2744 | 0.3015 | 146 | 0.246 | 1530 | X-RAY DIFFRACTION | 85 | 2.2744-2.3156 | 0.2734 | 126 | 0.2207 | 1502 | X-RAY DIFFRACTION | 85 | 2.3156-2.36 | 0.2794 | 148 | 0.2288 | 1532 | X-RAY DIFFRACTION | 88 | 2.36-2.408 | 0.2976 | 130 | 0.229 | 1610 | X-RAY DIFFRACTION | 88 | 2.408-2.4601 | 0.2847 | 135 | 0.2291 | 1616 | X-RAY DIFFRACTION | 89 | 2.4601-2.5171 | 0.2602 | 129 | 0.2118 | 1593 | X-RAY DIFFRACTION | 90 | 2.5171-2.5797 | 0.2394 | 139 | 0.2082 | 1663 | X-RAY DIFFRACTION | 92 | 2.5797-2.6491 | 0.2686 | 144 | 0.2045 | 1694 | X-RAY DIFFRACTION | 93 | 2.6491-2.7266 | 0.2437 | 172 | 0.1991 | 1643 | X-RAY DIFFRACTION | 94 | 2.7266-2.814 | 0.236 | 149 | 0.2099 | 1709 | X-RAY DIFFRACTION | 94 | 2.814-2.9139 | 0.2859 | 120 | 0.2034 | 1753 | X-RAY DIFFRACTION | 95 | 2.9139-3.0296 | 0.2336 | 134 | 0.1916 | 1757 | X-RAY DIFFRACTION | 96 | 3.0296-3.1663 | 0.2377 | 137 | 0.2098 | 1802 | X-RAY DIFFRACTION | 98 | 3.1663-3.3315 | 0.199 | 140 | 0.1823 | 1769 | X-RAY DIFFRACTION | 97 | 3.3315-3.5377 | 0.1925 | 139 | 0.1639 | 1820 | X-RAY DIFFRACTION | 98 | 3.5377-3.8066 | 0.1856 | 155 | 0.1486 | 1830 | X-RAY DIFFRACTION | 98 | 3.8066-4.1821 | 0.1569 | 157 | 0.1337 | 1812 | X-RAY DIFFRACTION | 98 | 4.1821-4.7701 | 0.1389 | 168 | 0.1144 | 1830 | X-RAY DIFFRACTION | 99 | 4.7701-5.9466 | 0.1511 | 145 | 0.1406 | 1903 | X-RAY DIFFRACTION | 99 | 5.9466-14.9789 | 0.1726 | 167 | 0.1506 | 1950 | 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 | 1.5902 | 0.7337 | 0.1562 | 3.6621 | 0.4966 | 1.1452 | 0.0827 | -0.0269 | -0.1858 | 0.5182 | -0.1495 | 0.0517 | 0.3865 | 0.2144 | 0.0407 | 0.3826 | 0.0268 | 0.0563 | 0.2584 | 0.0998 | 0.2408 | 49.0958 | 6.9135 | 8.5251 | 2 | 0.1289 | -0.6102 | -0.237 | 1.8033 | 0.0727 | 0.8305 | 0.0033 | 0.0661 | -0.0147 | -0.0547 | -0.0807 | 0.4686 | -0.0958 | 0.0119 | 0.0379 | 0.1483 | -0.0377 | 0.0048 | 0.169 | -0.0049 | 0.2758 | 38.8001 | 31.2408 | -1.6306 | 3 | 0.5747 | -0.6549 | -0.0048 | 1.138 | -0.1794 | 2.6974 | 0.1065 | 0.5504 | -0.0333 | -0.1752 | 0.2443 | 0.1445 | -0.0008 | -1.3205 | -0.2715 | 0.197 | 0.059 | 0.0554 | 0.8894 | 0.2622 | 0.3332 | -0.0253 | -16.0562 | 4.4421 | 4 | 1.0953 | 0.433 | -0.1381 | 1.0712 | -1.0773 | 1.1221 | 0.0759 | -0.0142 | 0.1737 | -0.1669 | 0.0746 | -0.1546 | -0.1549 | -0.1188 | -0.0441 | 0.2511 | 0.0637 | 0.0767 | 0.2059 | 0.0101 | 0.1892 | 27.567 | -12.9798 | 3.3805 |
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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 4:127)A4 - 127 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 146:275)A146 - 275 | 3 | X-RAY DIFFRACTION | 3 | (chain B and resid 4:127)B4 - 127 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 146:275)B146 - 275 | | | | | | | | |
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