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 | SDMS | | データ削減 | SDMS | | 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: 1.86→10 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / 交差検証法: A POSTERIORI / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.209 | 2268 | 10 % | RANDOM |
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Rwork | 0.168 | - | - | - |
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obs | 0.168 | 22628 | 96.2 % | - |
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all | - | 22628 | - | - |
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原子変位パラメータ | Biso mean: 14.9 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 | 0.21 Å | 0.17 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.13 Å | 0.16 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.86→10 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1314 | 0 | 48 | 238 | 1600 |
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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_d0.008 | | 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_deg1.4 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d24.6 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d1.31 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it1.3 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it2 | 2 | X-RAY DIFFRACTION | x_scbond_it2.52 | 2 | X-RAY DIFFRACTION | x_scangle_it3.92 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.86→1.98 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.234 | 378 | 10.8 % |
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Rwork | 0.215 | 3127 | - |
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obs | - | - | 91.2 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PARHCSDX.PROTOPHCSDX.PROX-RAY DIFFRACTION | 2 | PARAM.FMNTOPH.FMNX-RAY DIFFRACTION | 3 | PARAM.WATTOPH.WATX-RAY DIFFRACTION | 4 | PARAM.POLYTOPH.SO4X-RAY DIFFRACTION | 5 | PARAM.GOLTOPH.GOL | | | | | | | | | |
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ソフトウェア | *PLUS 名称: X-PLOR(ONLINE) / バージョン: 3.851 / 分類: refinement |
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精密化 | *PLUS σ(F): 0 / % reflection Rfree: 10 % |
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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: 14.9 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_deg1.4 | | X-RAY DIFFRACTION | x_dihedral_angle_d | | X-RAY DIFFRACTION | x_dihedral_angle_deg24.6 | | X-RAY DIFFRACTION | x_improper_angle_d | | X-RAY DIFFRACTION | x_improper_angle_deg1.31 | | 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: 0.234 / % reflection Rfree: 10.8 % / Rfactor Rwork: 0.215 |
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