ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データスケーリング | BUSTER-TNT | 2.10.0精密化 | PDB_EXTRACT | 3.24 | データ抽出 | HKL-2000 | | データ削減 | MOLREP | | 位相決定 | |
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精密化 | 解像度: 1.84→23.44 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.9285 / SU R Cruickshank DPI: 0.139 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.159 / SU Rfree Blow DPI: 0.123 / SU Rfree Cruickshank DPI: 0.114
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.206 | 190 | 5.26 % | RANDOM |
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Rwork | 0.2006 | - | - | - |
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obs | 0.201 | 3615 | 99.45 % | - |
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原子変位パラメータ | Biso max: 100.53 Å2 / Biso mean: 30.51 Å2 / Biso min: 10.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.5579 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.5579 Å2 | 0 Å2 |
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3- | - | - | 3.1158 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.192 Å |
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精密化ステップ | サイクル: final / 解像度: 1.84→23.44 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 282 | 0 | 1 | 44 | 327 |
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Biso mean | - | - | 17.78 | 31.94 | - |
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残基数 | - | - | - | - | 36 |
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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_d142 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes10 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes37 | HARMONIC5 | | X-RAY DIFFRACTION | t_it284 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd0 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion35 | 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_contact388 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d284 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg378 | HARMONIC2 | 1.01 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.49 | X-RAY DIFFRACTION | t_other_torsion | | | 2.97 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.84→2.06 Å / Rfactor Rfree error: 0 / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1981 | 45 | 4.5 % |
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Rwork | 0.1527 | 956 | - |
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all | 0.1549 | 1001 | - |
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obs | - | - | 99.45 % |
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精密化 TLS | 手法: refined / Origin x: 5.019 Å / Origin y: 1.352 Å / Origin z: 26.9277 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0153 Å2 | -0.0142 Å2 | 0.0131 Å2 | - | 0.0047 Å2 | 0.0042 Å2 | - | - | -0.0234 Å2 |
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L | -0.2007 °2 | 0.0382 °2 | 0.0349 °2 | - | 0.47 °2 | -3.2335 °2 | - | - | 13.1295 °2 |
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S | -0.0716 Å ° | 0.0513 Å ° | -0.0185 Å ° | -0.0604 Å ° | 0.1062 Å ° | -0.0413 Å ° | -0.0139 Å ° | -0.2012 Å ° | -0.0347 Å ° |
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精密化 TLSグループ | Selection details: {A|1 - 36} |
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