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 | XSCALE | | データスケーリング | FFT | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: 5L9M 解像度: 1.8→42.3 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / SU R Cruickshank DPI: 0.145 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.15 / SU Rfree Blow DPI: 0.132 / SU Rfree Cruickshank DPI: 0.131
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.219 | 958 | 5 % | RANDOM |
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Rwork | 0.183 | - | - | - |
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obs | 0.185 | 19152 | 96.6 % | - |
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原子変位パラメータ | Biso mean: 29.99 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.1905 Å2 | 0 Å2 | -0.4812 Å2 |
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2- | - | -4.372 Å2 | 0 Å2 |
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3- | - | - | 2.1815 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.24 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.8→42.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1826 | 0 | 45 | 188 | 2059 |
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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 | 1914 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.97 | 2584 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 642 | 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 | 326 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 1914 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.92 | | | | X-RAY DIFFRACTION | t_other_torsion16.63 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 245 | 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 | 2362 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.8→1.82 Å / Total num. of bins used: 47
| Rfactor | 反射数 | %反射 |
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Rfree | 0.4763 | - | 4.9 % |
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Rwork | 0.3591 | 388 | - |
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all | 0.3651 | 408 | - |
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obs | - | - | 85.59 % |
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精密化 TLS | 手法: refined / Origin x: 18.4379 Å / Origin y: 69.3733 Å / Origin z: -15.6905 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.1823 Å2 | -0.01 Å2 | 0.0163 Å2 | - | -0.2022 Å2 | -0.0135 Å2 | - | - | -0.0687 Å2 |
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L | 1.9475 °2 | 0.0024 °2 | -0.2344 °2 | - | 1.7527 °2 | 0.2566 °2 | - | - | 0.9591 °2 |
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S | 0.021 Å ° | -0.1393 Å ° | 0.132 Å ° | 0.0193 Å ° | -0.0347 Å ° | 0.143 Å ° | 0.0096 Å ° | -0.0085 Å ° | 0.0138 Å ° |
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精密化 TLSグループ | Selection details: { A|* } |
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