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 | PHASER | (2.1.4)位相決定 | PHENIX | (phenix.refine: 1.6.4_486)精密化 | XDS | | データ削減 | XSCALE | | 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 開始モデル: PDB ENTRY 3ONU 解像度: 1.43→28.971 Å / SU ML: 0.18 / Isotropic thermal model: Isotropic, TLS / 交差検証法: THROUGHOUT / σ(F): 0 / 位相誤差: 17.77 / 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 | 0.1884 | 6168 | 5.01 % | RANDOM |
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Rwork | 0.1773 | - | - | - |
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obs | 0.1778 | 123157 | 96.63 % | - |
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all | - | 123157 | - | - |
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溶媒の処理 | 減衰半径: 0.83 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 41.263 Å2 / ksol: 0.346 e/Å3 |
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原子変位パラメータ | Biso mean: 21.768 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.0584 Å2 | 0 Å2 | -1.47 Å2 |
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2- | - | -1.8628 Å2 | 0 Å2 |
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3- | - | - | 2.9211 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.43→28.971 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4829 | 0 | 84 | 753 | 5666 |
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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_d0.005 | 5091 | X-RAY DIFFRACTION | f_angle_d0.984 | 6936 | X-RAY DIFFRACTION | f_dihedral_angle_d12.004 | 1823 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 766 | X-RAY DIFFRACTION | f_plane_restr0.005 | 918 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection obs | % reflection obs (%) |
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1.43-1.4463 | 0.3297 | 172 | 0.3247 | 3823 | 3823 | 94 | 1.4463-1.4633 | 0.3109 | 216 | 0.2935 | 3778 | 3778 | 95 | 1.4633-1.4811 | 0.3125 | 219 | 0.2719 | 3789 | 3789 | 95 | 1.4811-1.4999 | 0.2829 | 217 | 0.2576 | 3770 | 3770 | 95 | 1.4999-1.5196 | 0.2506 | 206 | 0.2502 | 3840 | 3840 | 95 | 1.5196-1.5404 | 0.2487 | 200 | 0.2358 | 3820 | 3820 | 95 | 1.5404-1.5624 | 0.2471 | 195 | 0.2232 | 3821 | 3821 | 95 | 1.5624-1.5857 | 0.2176 | 187 | 0.2133 | 3880 | 3880 | 95 | 1.5857-1.6105 | 0.2639 | 215 | 0.2161 | 3847 | 3847 | 96 | 1.6105-1.6369 | 0.2731 | 215 | 0.2144 | 3802 | 3802 | 95 | 1.6369-1.6651 | 0.2156 | 219 | 0.2116 | 3862 | 3862 | 96 | 1.6651-1.6954 | 0.2395 | 217 | 0.2047 | 3859 | 3859 | 96 | 1.6954-1.728 | 0.1977 | 180 | 0.1918 | 3917 | 3917 | 96 | 1.728-1.7633 | 0.197 | 201 | 0.1861 | 3835 | 3835 | 96 | 1.7633-1.8016 | 0.2132 | 214 | 0.172 | 3920 | 3920 | 97 | 1.8016-1.8435 | 0.1638 | 205 | 0.1674 | 3847 | 3847 | 97 | 1.8435-1.8896 | 0.1686 | 204 | 0.1697 | 3919 | 3919 | 97 | 1.8896-1.9407 | 0.1983 | 232 | 0.1702 | 3894 | 3894 | 97 | 1.9407-1.9978 | 0.1751 | 199 | 0.1673 | 3901 | 3901 | 97 | 1.9978-2.0623 | 0.1781 | 198 | 0.1707 | 3958 | 3958 | 97 | 2.0623-2.1359 | 0.1858 | 181 | 0.1685 | 3976 | 3976 | 98 | 2.1359-2.2214 | 0.1755 | 211 | 0.1726 | 3925 | 3925 | 98 | 2.2214-2.3225 | 0.1589 | 223 | 0.167 | 3975 | 3975 | 98 | 2.3225-2.4449 | 0.1819 | 216 | 0.1617 | 3935 | 3935 | 98 | 2.4449-2.598 | 0.1697 | 199 | 0.1677 | 3955 | 3955 | 98 | 2.598-2.7984 | 0.1861 | 215 | 0.1745 | 3985 | 3985 | 98 | 2.7984-3.0797 | 0.188 | 195 | 0.1724 | 4002 | 4002 | 98 | 3.0797-3.5247 | 0.1768 | 190 | 0.1641 | 4012 | 4012 | 98 | 3.5247-4.4382 | 0.1478 | 224 | 0.1471 | 4022 | 4022 | 99 | 4.4382-28.9765 | 0.1771 | 203 | 0.1694 | 4120 | 4120 | 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 | 0.1563 | 0.0477 | 0.1499 | 0.0814 | 0.0119 | 0.165 | -0.004 | 0.0572 | 0.0178 | -0.0297 | 0.0146 | 0.0213 | -0.0907 | 0.0616 | -0.0155 | 0.0551 | -0.0017 | 0.0076 | 0.0227 | -0.0082 | 0.002 | 8.3992 | 7.556 | 10.1152 | 2 | 0.1391 | 0.0012 | -0.1141 | 0.1583 | -0.0354 | 0.3887 | 0.023 | -0.0158 | 0.0552 | 0.0673 | 0.0416 | 0.0159 | -0.1342 | -0.0145 | -0.0434 | 0.1038 | 0.0069 | 0.0021 | 0.0539 | 0.001 | 0.0637 | 3.8585 | 13.6193 | 19.3391 | 3 | 0.0352 | -0.0079 | 0.0088 | 0.1469 | -0.0188 | 0.0064 | -0.0069 | 0.0656 | -0.0338 | -0.1349 | 0.0365 | 0.0159 | 0.0049 | 0.0256 | -0.0092 | 0.084 | -0.0188 | 0.0306 | 0.0974 | -0.0387 | -0.0237 | 12.8438 | -2.0562 | -4.3308 | 4 | 0.1414 | 0.0634 | 0.1463 | 0.1309 | 0.0521 | 0.1575 | 0.0298 | 0.0443 | -0.0526 | 0.0368 | 0.0123 | -0.0762 | 0.0265 | 0.0473 | -0.0365 | -0.004 | 0.0001 | -0.0167 | 0.0144 | -0.0064 | 0.0511 | 20.2378 | -5.7715 | 23.6592 | 5 | 0.4009 | 0.0551 | 0.1132 | 0.0237 | -0.0132 | 0.1419 | 0.0237 | -0.0232 | -0.1798 | 0.0089 | 0.0239 | 0.0034 | 0.0887 | -0.0271 | -0.0611 | 0.0217 | 0.0115 | -0.0333 | -0.0329 | 0.0376 | 0.0491 | 9.4102 | -12.4628 | 27.4506 | 6 | 0.0919 | 0.0837 | 0.1646 | 0.4878 | 0.1195 | 0.2968 | 0.0206 | 0.1176 | -0.1205 | 0.0213 | 0.0438 | -0.2772 | -0.0139 | 0.0759 | -0.064 | -0.011 | -0.0045 | -0.0086 | 0.0702 | -0.0461 | 0.1248 | 33.8808 | 2.4719 | 22.5837 |
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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 224:307)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 308:432)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 433:538)4 | X-RAY DIFFRACTION | 4 | (chain B and resid 224:300)5 | X-RAY DIFFRACTION | 5 | (chain B and resid 301:434)6 | X-RAY DIFFRACTION | 6 | (chain B and resid 435:538) | | | | | |
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