ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | BUSTER | 2.10.3精密化 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | | データ削減 | PHASER | | 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: 3ENC 解像度: 3.18→34.95 Å / Cor.coef. Fo:Fc: 0.919 / Cor.coef. Fo:Fc free: 0.894 / 交差検証法: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.442
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25 | 435 | 9.86 % | RANDOM |
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Rwork | 0.185 | - | - | - |
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obs | 0.192 | 4411 | 94 % | - |
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原子変位パラメータ | Biso max: 136.84 Å2 / Biso mean: 60.74 Å2 / Biso min: 15.15 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.6277 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.6277 Å2 | 0 Å2 |
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3- | - | - | -3.2554 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.39 Å |
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精密化ステップ | サイクル: final / 解像度: 3.18→34.95 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1316 | 0 | 0 | 8 | 1324 |
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Biso mean | - | - | - | 24.65 | - |
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残基数 | - | - | - | - | 164 |
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拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
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X-RAY DIFFRACTION | t_dihedral_angle_d481 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes222 | HARMONIC5 | | X-RAY DIFFRACTION | t_it1336 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion179 | 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_contact1639 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d1336 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg1809 | HARMONIC2 | 1.25 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.74 | X-RAY DIFFRACTION | t_other_torsion | | | 24.76 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 3.18→3.27 Å / Rfactor Rfree error: 0 / Total num. of bins used: 21
| Rfactor | 反射数 | %反射 |
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Rfree | 0.4884 | 24 | 11.37 % |
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Rwork | 0.2358 | 187 | - |
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all | 0.2623 | 211 | - |
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obs | - | - | 55.44 % |
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