ソフトウェア | 名称 | バージョン | 分類 |
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X-PLOR | | モデル構築 | X-PLOR | 3.851 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | X-PLOR | | 位相決定 |
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精密化 | 解像度: 2.25→20 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1000000 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 / 立体化学のターゲット値: Engh and Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.224 | 3287 | 9.9 % | RANDOM |
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Rwork | 0.167 | - | - | - |
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obs | 0.167 | 33287 | 86.1 % | - |
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all | - | 33737 | - | - |
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原子変位パラメータ | Biso mean: 26.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.28 Å | 0.24 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.25→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5590 | 0 | 24 | 94 | 5708 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_bond_d0.011 | | X-RAY DIFFRACTION | x_bond_d_na | | X-RAY DIFFRACTION | x_bond_d_prot | | X-RAY DIFFRACTION | x_angle_d | | X-RAY DIFFRACTION | x_angle_d_na | | X-RAY DIFFRACTION | x_angle_d_prot | | X-RAY DIFFRACTION | x_angle_deg1.6 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d25.7 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d0.78 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it2.17 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it3.23 | 2 | X-RAY DIFFRACTION | x_scbond_it4.26 | 2 | X-RAY DIFFRACTION | x_scangle_it6.46 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.25→2.35 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 8
| Rfactor | 反射数 | %反射 |
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Rfree | 0.277 | 340 | 9.4 % |
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Rwork | 0.227 | 3289 | - |
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obs | - | - | 76 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMTOPHCSDX.PROX-RAY DIFFRACTION | 2 | BZB.PARAMBZB.TOP | | | |
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ソフトウェア | *PLUS 名称: X-PLOR / バージョン: 3.851 / 分類: refinement |
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精密化 | *PLUS 最低解像度: 20 Å / σ(F): 2 / % reflection Rfree: 9.9 % |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 26.4 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal | Dev ideal target |
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X-RAY DIFFRACTION | x_angle_deg1.6 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg25.7 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg0.78 | | X-RAY DIFFRACTION | x_mcbond_it | 1.5 | X-RAY DIFFRACTION | x_scbond_it | 2 | X-RAY DIFFRACTION | x_mcangle_it | 2 | X-RAY DIFFRACTION | x_scangle_it | 2.5 | | | | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.277 / % reflection Rfree: 9.4 % / Rfactor Rwork: 0.227 |
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