ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.3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 | 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: 6ZXV 解像度: 2.75→49.06 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.903 / SU R Cruickshank DPI: 0.845 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 1.076 / SU Rfree Blow DPI: 0.334 / SU Rfree Cruickshank DPI: 0.333
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.255 | 580 | 5 % | RANDOM |
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Rwork | 0.199 | - | - | - |
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obs | 0.202 | 11597 | 99.7 % | - |
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原子変位パラメータ | Biso max: 153.1 Å2 / Biso mean: 80.21 Å2 / Biso min: 45.04 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.3604 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.3604 Å2 | 0 Å2 |
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3- | - | - | -6.7209 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.36 Å |
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精密化ステップ | サイクル: final / 解像度: 2.75→49.06 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2593 | 0 | 4 | 6 | 2603 |
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Biso mean | - | - | 114.42 | 63.19 | - |
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残基数 | - | - | - | - | 321 |
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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_d975 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes451 | HARMONIC5 | | X-RAY DIFFRACTION | t_it2667 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion330 | 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_contact2934 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d2667 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg3593 | HARMONIC2 | 1.2 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.27 | X-RAY DIFFRACTION | t_other_torsion | | | 21.83 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.75→2.78 Å / Rfactor Rfree error: 0 / Total num. of bins used: 29
| Rfactor | 反射数 | %反射 |
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Rfree | 0.253 | 20 | 5 % |
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Rwork | 0.304 | 380 | - |
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all | 0.3015 | 400 | - |
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obs | - | - | 94.3 % |
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精密化 TLS | 手法: refined / Origin x: 18.2776 Å / Origin y: 6.1892 Å / Origin z: 32.0245 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.1692 Å2 | 0.035 Å2 | 0.0947 Å2 | - | -0.1257 Å2 | 0.0787 Å2 | - | - | -0.1598 Å2 |
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L | 3.1334 °2 | -0.9958 °2 | 1.2891 °2 | - | 1.5603 °2 | -0.1202 °2 | - | - | 1.7259 °2 |
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S | -0.0848 Å ° | -0.1774 Å ° | 0.0653 Å ° | -0.24 Å ° | 0.0665 Å ° | -0.0778 Å ° | 0.0707 Å ° | 0.1931 Å ° | 0.0184 Å ° |
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精密化 TLSグループ | Selection details: { B|* } |
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