ソフトウェア | 名称 | バージョン | 分類 |
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SCALEPACK | | データスケーリング | BUSTER | 2.11.6精密化 | PDB_EXTRACT | 3.15 | データ抽出 | AMoRE | | 位相決定 | |
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精密化 | 解像度: 1.89→30.88 Å / Cor.coef. Fo:Fc: 0.9495 / Cor.coef. Fo:Fc free: 0.9335 / SU R Cruickshank DPI: 0.185 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.21 / SU Rfree Blow DPI: 0.17 / SU Rfree Cruickshank DPI: 0.162
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2449 | 1081 | 5.13 % | RANDOM |
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Rwork | 0.2003 | - | - | - |
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obs | 0.2024 | 21055 | 99.68 % | - |
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原子変位パラメータ | Biso max: 95.81 Å2 / Biso mean: 31.32 Å2 / Biso min: 16.36 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.6635 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.6635 Å2 | 0 Å2 |
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3- | - | - | -5.327 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: final / 解像度: 1.89→30.88 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2287 | 0 | 24 | 258 | 2569 |
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Biso mean | - | - | 38.35 | 43.34 | - |
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残基数 | - | - | - | - | 309 |
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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_d799 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes52 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes368 | HARMONIC5 | | X-RAY DIFFRACTION | t_it2359 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion329 | 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_contact3075 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d2359 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg3210 | HARMONIC2 | 1.05 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.49 | X-RAY DIFFRACTION | t_other_torsion | | | 17.23 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.89→1.98 Å / Total num. of bins used: 11
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2949 | 158 | 5.76 % |
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Rwork | 0.2208 | 2584 | - |
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all | 0.225 | 2742 | - |
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obs | - | - | 99.93 % |
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精密化 TLS | 手法: refined / Origin x: 25.6867 Å / Origin y: 26.124 Å / Origin z: 20.6126 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0218 Å2 | -0.0096 Å2 | 0.0052 Å2 | - | -0.0181 Å2 | 0.0032 Å2 | - | - | -0.0016 Å2 |
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L | 0.5615 °2 | 0.423 °2 | 0.131 °2 | - | 1.1568 °2 | 0.2497 °2 | - | - | 0.4286 °2 |
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S | 0.0581 Å ° | -0.0443 Å ° | -0.0454 Å ° | 0.0979 Å ° | -0.0468 Å ° | 0.0812 Å ° | 0.0204 Å ° | 0.0085 Å ° | -0.0113 Å ° |
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精密化 TLSグループ | Selection details: { A|1 - A|317 } |
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