ソフトウェア | 名称 | バージョン | 分類 |
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SHARP | | 位相決定 | CNS | 1 | 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 | 解像度: 1.8→6 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 1170888.43 / 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 | 0.216 | 4520 | 10.1 % | RANDOM |
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Rwork | 0.198 | - | - | - |
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obs | 0.198 | 44935 | 99.7 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 130.3 Å2 / ksol: 0.714 e/Å3 |
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原子変位パラメータ | Biso mean: 29.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.72 Å2 | 0.48 Å2 | 0 Å2 |
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2- | - | 1.72 Å2 | 0 Å2 |
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3- | - | - | -3.43 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.21 Å | 0.19 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.12 Å | 0.1 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→6 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1618 | 0 | 0 | 277 | 1895 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.004 | 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_deg0.7 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d13.8 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.63 | X-RAY DIFFRACTION | c_improper_angle_d_na | X-RAY DIFFRACTION | c_improper_angle_d_prot | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.91 Å / Rfactor Rfree error: 0.009 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.25 | 6642 | 10.4 % |
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Rwork | 0.232 | 773 | - |
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obs | - | - | 100 % |
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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 | X-RAY DIFFRACTION | 3 | ION.PARAM | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 1 / 分類: refinement |
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精密化 | *PLUS σ(F): 0 / % reflection Rfree: 10.1 % / Rfactor obs: 0.1977 / Rfactor Rfree: 0.2165 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 29.72 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_angle_deg0.72 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg13.65 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.63 | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.25 / % reflection Rfree: 10.4 % / Rfactor Rwork: 0.232 |
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