ソフトウェア | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.05→19.69 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 117750.83 / Data cutoff high rms absF: 117750.83 / 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 | 0.239 | 1706 | 9.8 % | RANDOM |
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Rwork | 0.201 | - | - | - |
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all | 0.201 | 19581 | - | - |
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obs | - | 17425 | 89 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 41.477 Å2 / ksol: 0.355505 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- | 0.26 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.21 Å2 | 0 Å2 |
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3- | - | - | -2.47 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.24 Å | 0.21 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.05→19.69 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2146 | 0 | 28 | 144 | 2318 |
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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_deg1.1 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.79 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.23 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.93 | 2 | X-RAY DIFFRACTION | c_scbond_it2 | 2 | X-RAY DIFFRACTION | c_scangle_it2.86 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.05→2.18 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.262 | 233 | 10.1 % |
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Rwork | 0.228 | 2065 | - |
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obs | - | - | 71.6 % |
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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 | COFACTORS.PARAMCOFACTORS.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: 20 Å / Num. reflection obs: 18235 / % reflection Rfree: 10 % / Rfactor Rfree: 0.24 / Rfactor Rwork: 0.2 |
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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_deg22.9 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.79 | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.28 / Rfactor Rwork: 0.24 / Num. reflection Rwork: 681 |
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