ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | BALBES | | 位相決定 | BUSTER | 2.10.0精密化 | MOSFLM | | データ削減 | SCALA | | 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 開始モデル: 1VHY 解像度: 2.9→51.75 Å / Cor.coef. Fo:Fc: 0.9255 / Cor.coef. Fo:Fc free: 0.918 / Occupancy max: 1 / Occupancy min: 0.43 / SU R Cruickshank DPI: 0.591 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.655 / SU Rfree Blow DPI: 0.311 / SU Rfree Cruickshank DPI: 0.31
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2357 | 416 | 4.72 % | RANDOM |
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Rwork | 0.1993 | - | - | - |
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obs | 0.2009 | 8822 | 96 % | - |
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原子変位パラメータ | Biso max: 228.51 Å2 / Biso mean: 96.24 Å2 / Biso min: 50.67 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -15.1127 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -15.1127 Å2 | 0 Å2 |
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3- | - | - | 30.2255 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.495 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.9→51.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1752 | 0 | 0 | 19 | 1771 |
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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_d585 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes31 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes274 | HARMONIC5 | | X-RAY DIFFRACTION | t_it1778 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion240 | 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_contact2003 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d1778 | HARMONIC2 | 0.008 | X-RAY DIFFRACTION | t_angle_deg2433 | HARMONIC2 | 1.09 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.15 | X-RAY DIFFRACTION | t_other_torsion | | | 19.92 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.9→3.24 Å / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.3202 | 124 | 5.02 % |
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Rwork | 0.2277 | 2348 | - |
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all | 0.2325 | 2472 | - |
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obs | - | - | 96 % |
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精密化 TLS | 手法: refined / Origin x: -9.3736 Å / Origin y: 27.4704 Å / Origin z: 27.0956 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.1905 Å2 | 0.1242 Å2 | 0.0438 Å2 | - | -0.2416 Å2 | -0.0506 Å2 | - | - | -0.1546 Å2 |
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L | 2.4187 °2 | 0.3221 °2 | 0.1275 °2 | - | 2.4743 °2 | -1.1938 °2 | - | - | 4.5348 °2 |
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S | 0.1031 Å ° | -0.1531 Å ° | 0.0206 Å ° | -0.049 Å ° | -0.1326 Å ° | -0.0258 Å ° | -0.1226 Å ° | 0.1837 Å ° | 0.0295 Å ° |
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精密化 TLSグループ | Selection details: { A|* } |
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