ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.11.2精密化 | XDS | | データ削減 | XDS | | データスケーリング | BUSTER-TNT | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1C1E 解像度: 2.21→40 Å / Cor.coef. Fo:Fc: 0.9235 / Cor.coef. Fo:Fc free: 0.8858 / SU R Cruickshank DPI: 0.347 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.42 / SU Rfree Blow DPI: 0.231 / SU Rfree Cruickshank DPI: 0.226
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2341 | 977 | 5.12 % | RANDOM |
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Rwork | 0.1743 | - | - | - |
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obs | 0.1774 | 19095 | 99.75 % | - |
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原子変位パラメータ | Biso mean: 28.64 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -9.821 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.4984 Å2 | 0 Å2 |
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3- | - | - | 9.3226 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.224 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.21→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3356 | 0 | 47 | 250 | 3653 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.008 | 3488 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.1 | 4743 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1151 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 71 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 508 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3488 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.32 | | | | X-RAY DIFFRACTION | t_other_torsion17.31 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 455 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 4226 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.21→2.33 Å / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2584 | 153 | 5.62 % |
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Rwork | 0.185 | 2569 | - |
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all | 0.1892 | 2722 | - |
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obs | - | - | 99.75 % |
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