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 | PDB_EXTRACT | 3.25 | データ抽出 | XDS | | データ削減 | XSCALE | | データスケーリング | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.3→41.41 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.931 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.318 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.309 / SU Rfree Blow DPI: 0.224 / SU Rfree Cruickshank DPI: 0.229
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.24 | 949 | 5.3 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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obs | 0.191 | 17914 | 98.7 % | - |
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原子変位パラメータ | Biso max: 166.99 Å2 / Biso mean: 65.05 Å2 / Biso min: 36.26 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.1461 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.1461 Å2 | 0 Å2 |
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3- | - | - | 2.2923 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.3 Å |
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精密化ステップ | サイクル: final / 解像度: 2.3→41.41 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2999 | 0 | 20 | 32 | 3051 |
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Biso mean | - | - | 94.15 | 51.9 | - |
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残基数 | - | - | - | - | 360 |
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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_d1082 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes87 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes436 | HARMONIC5 | | X-RAY DIFFRACTION | t_it3098 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion388 | 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_contact3450 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d3098 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg4199 | HARMONIC2 | 1.15 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.2 | X-RAY DIFFRACTION | t_other_torsion | | | 21.74 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.44 Å / Rfactor Rfree error: 0 / Total num. of bins used: 9
| Rfactor | 反射数 | %反射 |
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Rfree | 0.262 | 146 | 5.15 % |
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Rwork | 0.211 | 2690 | - |
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all | 0.213 | 2836 | - |
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obs | - | - | 98.23 % |
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精密化 TLS | 手法: refined / Origin x: 5.0519 Å / Origin y: -41.6967 Å / Origin z: 6.4729 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.13 Å2 | -0.0545 Å2 | 0.0153 Å2 | - | -0.0145 Å2 | 0.0774 Å2 | - | - | -0.0827 Å2 |
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L | 0.9969 °2 | -0.2803 °2 | -0.4526 °2 | - | 0.665 °2 | -0.0459 °2 | - | - | 1.2725 °2 |
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S | 0.0253 Å ° | -0.1523 Å ° | -0.1144 Å ° | 0.0979 Å ° | 0.0409 Å ° | 0.0749 Å ° | 0.0074 Å ° | -0.018 Å ° | -0.0662 Å ° |
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精密化 TLSグループ | Selection details: { A|* } |
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