ソフトウェア | 名称 | 分類 |
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HKL-2000 | データ収集 | SCALEPACK | データスケーリング | CNS | 精密化 | HKL-2000 | データ削減 | CNS | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.1→32.56 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 446039.92 / Data cutoff high rms absF: 446039.92 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.247 | 1822 | 9.8 % | RANDOM |
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Rwork | 0.209 | - | - | - |
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all | 0.209 | 18782 | - | - |
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obs | 0.209 | 18591 | 99 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 49.9083 Å2 / ksol: 0.369546 e/Å3 |
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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- | -2.95 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 5.97 Å2 | 0 Å2 |
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3- | - | - | -3.01 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.31 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.24 Å | 0.18 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→32.56 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2155 | 0 | 28 | 155 | 2338 |
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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 | c_bond_d0.006 | | 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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.78 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.31 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.06 | 2 | X-RAY DIFFRACTION | c_scbond_it2.1 | 2 | X-RAY DIFFRACTION | c_scangle_it3.06 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.1→2.23 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.299 | 312 | 10.2 % |
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Rwork | 0.254 | 2756 | - |
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obs | - | - | 99.7 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP_CBT.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | SAH.PARAMSAH.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOP | | | | | | | |
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精密化 | *PLUS 最低解像度: 35 Å / % reflection Rfree: 10 % / Rfactor Rfree: 0.25 / Rfactor Rwork: 0.21 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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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_d0.006 | X-RAY DIFFRACTION | c_angle_deg1.15 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.78 | | | | | | |
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LS精密化 シェル | *PLUS 最低解像度: 2.18 Å / Rfactor Rfree: 0.3 / Rfactor Rwork: 0.25 / Num. reflection Rwork: 1844 |
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