ソフトウェア | 名称 | バージョン | 分類 |
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MOLREP | | 位相決定 | PHENIX | (phenix.refine: 1.9_1692)精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XDS | | データ削減 | Aimless | | 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: 5B08 解像度: 1.801→34.585 Å / SU ML: 0.23 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 25.93 / 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 | 0.2453 | 829 | 5.01 % | Random selection |
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Rwork | 0.1958 | 15732 | - | - |
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obs | 0.1983 | 16561 | 99.57 % | - |
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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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原子変位パラメータ | Biso max: 73.89 Å2 / Biso mean: 24.6099 Å2 / Biso min: 11.13 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.801→34.585 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1672 | 0 | 0 | 119 | 1791 |
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Biso mean | - | - | - | 31.09 | - |
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残基数 | - | - | - | - | 198 |
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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_d0.009 | 1719 | X-RAY DIFFRACTION | f_angle_d1.199 | 2329 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 254 | X-RAY DIFFRACTION | f_plane_restr0.006 | 287 | X-RAY DIFFRACTION | f_dihedral_angle_d15.274 | 619 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A946 | X-RAY DIFFRACTION | 5.377 | TORSIONAL1 | 2 | B946 | X-RAY DIFFRACTION | 5.377 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 6 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.8007-1.9135 | 0.3182 | 136 | 0.249 | 2570 | 2706 | 99 | 1.9135-2.0612 | 0.2634 | 137 | 0.2108 | 2602 | 2739 | 100 | 2.0612-2.2686 | 0.2488 | 137 | 0.1987 | 2605 | 2742 | 100 | 2.2686-2.5968 | 0.2429 | 138 | 0.1989 | 2632 | 2770 | 100 | 2.5968-3.2713 | 0.2759 | 138 | 0.2029 | 2624 | 2762 | 100 | 3.2713-34.5913 | 0.2117 | 143 | 0.1774 | 2699 | 2842 | 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 | 1.6136 | 0.0549 | -0.3581 | 0.5185 | 0.5335 | 1.5207 | 0.0084 | 0.0106 | -0.2175 | -0.0093 | 0.0491 | 0.0926 | 0.0583 | 0.0866 | 0 | 0.152 | 0.0001 | 0.0042 | 0.1568 | -0.0069 | 0.1735 | 30.3867 | -1.5801 | 2.1012 | 2 | 0.1629 | 0.1484 | 0.1037 | 0.2598 | 0.1003 | 0.0749 | -0.1916 | -0.0479 | 0.3514 | 0.242 | -0.1959 | 0.3899 | -0.3827 | -0.2322 | -0.0029 | 0.2662 | -0.0015 | 0.0021 | 0.2608 | -0.0449 | 0.2124 | 12.918 | 4.1998 | -1.0854 | 3 | 2.344 | -0.0487 | 1.382 | 0.1245 | 0.2109 | 1.2818 | -0.267 | -0.2223 | 0.3959 | 0.0434 | 0.3814 | 0.6021 | -0.6357 | -0.3378 | -0.0502 | 0.3288 | 0.061 | 0.0258 | 0.2011 | 0.0966 | 0.3165 | 17.2912 | 10.4113 | 1.7608 | 4 | 1.4162 | 0.0752 | -0.3094 | 0.308 | 0.2994 | 0.7396 | 0.0242 | -0.2393 | -0.0228 | 0.1627 | 0.012 | -0.0699 | -0.0408 | 0.2416 | 0 | 0.205 | 0.0114 | -0.0102 | 0.2164 | -0.0097 | 0.1751 | 31.1791 | 0.0655 | 10.6924 | 5 | 1.4465 | 0.4421 | -0.1962 | 0.1372 | -0.1459 | 1.3013 | 0.027 | -0.0917 | -0.0581 | 0.0269 | 0.0582 | -0.1217 | -0.0576 | -0.116 | -0 | 0.1755 | -0.005 | -0.0012 | 0.1784 | -0.0086 | 0.1789 | 8.6129 | -3.5848 | 16.0651 | 6 | 2.3409 | -1.6504 | 1.3499 | 1.6824 | -2.2638 | 4.0935 | -0.0958 | -0.1541 | 0.7819 | -0.2941 | -0.2021 | -0.1488 | -0.8101 | 0.5468 | -0.3194 | 0.3051 | -0.0546 | -0.0122 | 0.1871 | -0.0563 | 0.2899 | 21.9278 | 6.9331 | 18.0248 | 7 | 1.2128 | 0.7628 | 0.2489 | 0.8695 | -0.1353 | 1.4938 | 0.039 | 0.1544 | -0.0306 | -0.1458 | 0.0505 | 0.0275 | -0.1137 | -0.1786 | 0 | 0.191 | -0.0156 | -0.0165 | 0.1843 | 0.0043 | 0.2084 | 7.5963 | -2.281 | 7.4256 |
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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 2 through 44 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 45 through 50 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 51 through 56 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 57 through 101 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 2 through 44 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 45 through 56 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 57 through 101 )B0 | | | | | | | | | | | | | | |
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