ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.004 | データ抽出 | | MX-based | | データ収集 | |
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精密化 | 構造決定の手法 : 分子置換 / 解像度: 2→79.31 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.931 / SU B: 11.061 / SU ML: 0.155 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.194 / ESU R Free: 0.173 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor![](img/lk-wikipe.gif) | 反射数 | %反射 | Selection details |
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Rfree![](img/lk-wikipe.gif) | 0.26 | 1206 | 5 % | RANDOM |
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Rwork![](img/lk-wikipe.gif) | 0.222 | - | - | - |
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obs | 0.224 | 23961 | 99.69 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 43.938 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.34 Å2 | -0.67 Å2 | 0 Å2 |
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2- | - | -1.34 Å2 | 0 Å2 |
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3- | - | - | 2 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→79.31 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2285 | 0 | 26 | 79 | 2390 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.013 | 0.022 | 2385 | X-RAY DIFFRACTION | r_angle_refined_deg1.214 | 1.96 | 3254 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.595 | 5 | 299 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.475 | 24.706 | 102 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.027 | 15 | 347 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.722 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.373 | 0.2 | 345 | X-RAY DIFFRACTION | r_gen_planes_refined0.016 | 0.02 | 1860 | X-RAY DIFFRACTION | r_nbd_refined0.255 | 0.2 | 994 | X-RAY DIFFRACTION | r_nbtor_refined0.323 | 0.2 | 1629 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.21 | 0.2 | 106 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.326 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.227 | 0.2 | 7 | X-RAY DIFFRACTION | r_mcbond_it3.378 | 1.5 | 1519 | X-RAY DIFFRACTION | r_mcangle_it4.691 | 2 | 2407 | X-RAY DIFFRACTION | r_scbond_it6.911 | 3 | 1009 | X-RAY DIFFRACTION | r_scangle_it8.749 | 4.5 | 847 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.414 | 81 | - |
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Rwork | 0.286 | 1680 | - |
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all | - | 1761 | - |
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obs | - | - | 100 % |
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精密化 TLS | 手法: refined / Origin x: 0.0904 Å / Origin y: 26.5729 Å / Origin z: -4.6386 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.003 Å2 | -0.018 Å2 | 0.1649 Å2 | - | -0.194 Å2 | -0.0114 Å2 | - | - | -0.0329 Å2 |
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L | 0.7861 °2 | -1.0606 °2 | 1.0214 °2 | - | 2.6487 °2 | -0.2327 °2 | - | - | 2.454 °2 |
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S | -0.0513 Å ° | 0.0671 Å ° | -0.1012 Å ° | -0.0319 Å ° | 0.0651 Å ° | -0.1038 Å ° | 0.5548 Å ° | 0.0272 Å ° | -0.0138 Å ° |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA6 - 157 | 6 - 157 | 2 | X-RAY DIFFRACTION | 1 | BB6 - 157 | 6 - 157 | | | | |
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