ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.0精密化 | DENZO | | データ削減 | SCALEPACK | | 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: 単波長異常分散 開始モデル: NONE 解像度: 1.89→18.46 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.9311 / SU R Cruickshank DPI: 0.131 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.138 / SU Rfree Blow DPI: 0.132 / SU Rfree Cruickshank DPI: 0.129
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2151 | 915 | 5.12 % | RANDOM |
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Rwork | 0.1687 | - | - | - |
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obs | 0.1711 | 17887 | 99.22 % | - |
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原子変位パラメータ | Biso mean: 30.16 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.8543 Å2 | 0 Å2 | -1.182 Å2 |
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2- | - | 0.6527 Å2 | 0 Å2 |
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3- | - | - | -1.5069 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.236 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.89→18.46 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1577 | 0 | 26 | 185 | 1788 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
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X-RAY DIFFRACTION | t_bond_d0.01 | 1661 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.95 | 2247 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 622 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 36 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 232 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 1661 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.94 | | | | X-RAY DIFFRACTION | t_other_torsion14.61 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 220 | 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_contact | 2143 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.89→2 Å / Total num. of bins used: 9
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2235 | 151 | 5.34 % |
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Rwork | 0.1786 | 2676 | - |
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all | 0.181 | 2827 | - |
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obs | - | - | 99.22 % |
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精密化 TLS | 手法: refined / Origin x: 25.9766 Å / Origin y: 40.0697 Å / Origin z: 15.9232 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0846 Å2 | 0.0216 Å2 | 0.0128 Å2 | - | -0.014 Å2 | 0.0028 Å2 | - | - | -0.0764 Å2 |
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L | 2.0326 °2 | 0.1404 °2 | 0.6099 °2 | - | 0.9907 °2 | 0.7462 °2 | - | - | 1.3196 °2 |
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S | -0.0572 Å ° | -0.4045 Å ° | -0.0068 Å ° | 0.0516 Å ° | 0.0582 Å ° | 0.008 Å ° | 0.0442 Å ° | 0.037 Å ° | -0.001 Å ° |
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精密化 TLSグループ | Selection details: CHAIN A |
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