ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.2精密化 | HKL-3000 | | データスケーリング | PDB_EXTRACT | 3.22 | データ抽出 | BALBES | | 位相決定 | HKL-3000 | | 位相決定 | DENZO | | データ削減 | SCALEPACK | | 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 / 解像度: 1.94→18.52 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.922 / Rfactor Rfree error: 0.035 / SU R Cruickshank DPI: 0.408 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.17 / SU Rfree Blow DPI: 0.151 / SU Rfree Cruickshank DPI: 0.149
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.224 | 804 | 4.71 % | RANDOM |
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Rwork | 0.179 | - | - | - |
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obs | 0.181 | 17070 | 99.4 % | - |
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原子変位パラメータ | Biso max: 133.52 Å2 / Biso mean: 49.07 Å2 / Biso min: 9.23 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 9.3119 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 5.6484 Å2 | 0 Å2 |
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3- | - | - | -14.9604 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.26 Å |
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精密化ステップ | サイクル: final / 解像度: 1.94→18.52 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1889 | 0 | 31 | 97 | 2017 |
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Biso mean | - | - | 60.45 | 52.74 | - |
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残基数 | - | - | - | - | 245 |
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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_d819 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes35 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes591 | HARMONIC5 | | X-RAY DIFFRACTION | t_it3843 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd1 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion252 | 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_contact4284 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d3843 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg6930 | HARMONIC2 | 1.08 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.88 | X-RAY DIFFRACTION | t_other_torsion | | | 14.84 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.94→2.06 Å / Rfactor Rfree error: 0 / Total num. of bins used: 9
| Rfactor | 反射数 | %反射 |
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Rfree | 0.216 | 111 | 4.16 % |
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Rwork | 0.182 | 2560 | - |
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all | 0.183 | 2671 | - |
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obs | - | - | 98.06 % |
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精密化 TLS | 手法: refined / Origin x: 13.2359 Å / Origin y: 32.0532 Å / Origin z: 32.6128 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.1072 Å2 | 0.0263 Å2 | -0.0121 Å2 | - | -0.0883 Å2 | 0.0045 Å2 | - | - | -0.0095 Å2 |
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L | 1.7542 °2 | 0.2983 °2 | 0.0183 °2 | - | 1.1383 °2 | 0.4022 °2 | - | - | 0.9746 °2 |
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S | -0.0282 Å ° | 0.0577 Å ° | -0.0136 Å ° | -0.0299 Å ° | -0.0366 Å ° | 0.1636 Å ° | -0.1235 Å ° | -0.0845 Å ° | 0.0648 Å ° |
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精密化 TLSグループ | Selection details: { A|* } |
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