ソフトウェア | 名称 | バージョン | 分類 |
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AMoRE | | 位相決定 | CNS | 0.5 | 精密化 | MOSFLM | | データ削減 | CCP4 | (AGROVATAデータスケーリング | ROTAVATA | | データスケーリング | |
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精密化 | 解像度: 2.1→20 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 586550.75 / Data cutoff low absF: 0 / Isotropic thermal model: OVERALL / 交差検証法: THROUGHOUT / σ(F): 2 / 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 | 0.242 | 1867 | 9.7 % | RANDOM |
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Rwork | 0.196 | - | - | - |
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all | 0.196 | 19267 | - | - |
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obs | 0.196 | 19231 | 94.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 50.66 Å2 / ksol: 0.314 e/Å3 |
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原子変位パラメータ | Biso mean: 29.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 7.08 Å2 | 0.89 Å2 | -4.65 Å2 |
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2- | - | -8.03 Å2 | -2.26 Å2 |
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3- | - | - | 0.95 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.31 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.27 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2648 | 0 | 162 | 158 | 2968 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.01 | X-RAY DIFFRACTION | c_bond_d_na | X-RAY DIFFRACTION | c_bond_d_prot | X-RAY DIFFRACTION | c_angle_d | X-RAY DIFFRACTION | c_angle_d_na | X-RAY DIFFRACTION | c_angle_d_prot | X-RAY DIFFRACTION | c_angle_deg1.6 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d23.4 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.96 | X-RAY DIFFRACTION | c_improper_angle_d_na | X-RAY DIFFRACTION | c_improper_angle_d_prot | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: CONSTR |
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LS精密化 シェル | 解像度: 2.1→2.23 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.308 | 306 | 9.8 % |
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Rwork | 0.242 | 2828 | - |
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obs | - | - | 92.4 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PAPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAWATER.TOPX-RAY DIFFRACTION | 3 | NDP.PARNDP.TOPX-RAY DIFFRACTION | 4 | MTX.PARMTX.TOP | | | | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.5 / 分類: refinement |
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精密化 | *PLUS σ(F): 2 / % reflection Rfree: 9.7 % |
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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: 29.1 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_angle_deg1.6 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.4 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.96 | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.308 / % reflection Rfree: 9.8 % / Rfactor Rwork: 0.242 |
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