ソフトウェア | 名称 | バージョン | 分類 |
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PHASER | 1.3.1位相決定 | CNS | 1.1 | 精密化 | StructureStudio | | データ収集 | d*TREK | | データ削減 | d*TREK | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1L5B 解像度: 1.36→29.01 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 995851.91 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.186 | 3688 | 9.6 % | RANDOM |
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Rwork | 0.165 | - | - | - |
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obs | 0.165 | 36955 | 96.4 % | - |
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all | - | 37884 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 250 Å2 / ksol: 0.68 e/Å3 |
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原子変位パラメータ | Biso mean: 11.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.44 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.04 Å2 | 0 Å2 |
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3- | - | - | 0.49 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.12 Å | 0.13 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.11 Å | 0.08 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.36→29.01 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1496 | 0 | 0 | 448 | 1944 |
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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_d0.0082 | | 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_deg1.52 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d26 | | 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_it0.57 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it0.92 | 2 | X-RAY DIFFRACTION | c_scbond_it1.5 | 3 | X-RAY DIFFRACTION | c_scangle_it1.6 | 3 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.36→1.45 Å / Rfactor Rfree error: 0.01 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.241 | 564 | 10.3 % |
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Rwork | 0.231 | 4918 | - |
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obs | - | - | 87.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water_rep.param | | | |
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