ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 1.1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | SHARP | | 位相決定 |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.65→21.75 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 225643.86 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 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 | 0.262 | 1445 | 10.2 % | RANDOM |
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Rwork | 0.198 | - | - | - |
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obs | 0.198 | 14117 | 92.7 % | - |
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all | - | 14117 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 50.9134 Å2 / ksol: 0.34468 e/Å3 |
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原子変位パラメータ | Biso mean: 43 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.14 Å2 | 11.7 Å2 | 0 Å2 |
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2- | - | 3.14 Å2 | 0 Å2 |
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3- | - | - | -6.29 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.39 Å | 0.28 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.42 Å | 0.29 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.65→21.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2963 | 0 | 30 | 254 | 3247 |
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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_d0.007 | | 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_d21 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.9 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.41 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.43 | 2 | X-RAY DIFFRACTION | c_scbond_it1.88 | 2 | X-RAY DIFFRACTION | c_scangle_it2.87 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.65→2.82 Å / Rfactor Rfree error: 0.021 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.312 | 227 | 10.4 % |
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Rwork | 0.242 | 1949 | - |
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obs | - | - | 88.5 % |
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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 | GOL_XPLOR_PARAMGOL_XPLOR_TOP.TOPX-RAY DIFFRACTION | 3 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 4 | ION.PARAMION.TOPX-RAY DIFFRACTION | 5 | IPA_XPLOR_PARAMIPA_XPLOR_TOP.TOP | | | | | | | | | |
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