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 | XDS | | データ削減 | XDS | | 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 / 解像度: 2.3→41.65 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.949 / SU R Cruickshank DPI: 0.225 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.225 / SU Rfree Blow DPI: 0.178 / SU Rfree Cruickshank DPI: 0.179
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.242 | 1083 | 4.98 % | RANDOM |
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Rwork | 0.232 | - | - | - |
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obs | 0.232 | 21737 | 100 % | - |
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原子変位パラメータ | Biso mean: 83.79 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.7553 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.7553 Å2 | 0 Å2 |
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3- | - | - | -7.5105 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.45 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.3→41.65 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2223 | 0 | 5 | 27 | 2255 |
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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_d0.008 | 2281 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.89 | 3089 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 810 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes | 397 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 2281 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 2 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion1.67 | | | | X-RAY DIFFRACTION | t_other_torsion18.37 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 295 | 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 | 2587 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.32 Å / Total num. of bins used: 50
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2254 | - | 3.68 % |
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Rwork | 0.2844 | 419 | - |
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all | 0.2819 | 435 | - |
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obs | - | - | 97.76 % |
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精密化 TLS | 手法: refined / Origin x: 76.3871 Å / Origin y: 13.4491 Å / Origin z: 15.0526 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.2944 Å2 | 0.0172 Å2 | 0.0897 Å2 | - | -0.3291 Å2 | 0.1087 Å2 | - | - | 0.3498 Å2 |
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L | 4.217 °2 | -0.0464 °2 | 0.0874 °2 | - | 3.7408 °2 | -0.9209 °2 | - | - | 1.2846 °2 |
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S | -0.0038 Å ° | 0.0329 Å ° | 0.4735 Å ° | -0.2836 Å ° | -0.1269 Å ° | -0.3885 Å ° | 0.0594 Å ° | 0.1331 Å ° | 0.1308 Å ° |
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精密化 TLSグループ | Selection details: { A|* } |
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