ソフトウェア | 名称 | バージョン | 分類 |
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MLPHARE | | 位相決定 | CNS | 0.5 | 精密化 | MOSFLM | | データ削減 | CCP4 | (SCALA)データスケーリング | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2.2→20 Å / Rfactor Rfree error: 0.006 / Data cutoff high rms absF: 2316675.99 / Isotropic thermal model: RESTRAINED / 交差検証法: A POSTERIORI / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2 | 1191 | 3 % | RANDOM |
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Rwork | 0.172 | - | - | - |
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obs | - | 39404 | 97.4 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 80.69 Å2 / ksol: 0.337 e/Å3 |
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原子変位パラメータ | Biso mean: 36.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 10.35 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -6.94 Å2 | 0 Å2 |
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3- | - | - | -3.41 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.29 Å | 0.23 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4720 | 0 | 30 | 408 | 5158 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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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_d23.3 | X-RAY DIFFRACTION | x_dihedral_angle_d_na | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | X-RAY DIFFRACTION | x_improper_angle_d1.05 | X-RAY DIFFRACTION | x_improper_angle_d_na | X-RAY DIFFRACTION | x_improper_angle_d_prot | X-RAY DIFFRACTION | x_mcbond_it | X-RAY DIFFRACTION | x_mcangle_it | X-RAY DIFFRACTION | x_scbond_it | X-RAY DIFFRACTION | x_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: 2.2→2.34 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.269 | 177 | 2.9 % |
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Rwork | 0.237 | 5961 | - |
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obs | - | - | 92.3 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMTOPH.PLPX-RAY DIFFRACTION | 3 | PARAM.PLP | | | | | |
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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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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d | X-RAY DIFFRACTION | c_angle_d | X-RAY DIFFRACTION | c_angle_deg | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1.05 | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | |
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