ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.2精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5L9G 解像度: 1.9→38 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.949 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.14 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.138 / SU Rfree Blow DPI: 0.123 / SU Rfree Cruickshank DPI: 0.125
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.206 | 2629 | 5 % | RANDOM |
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Rwork | 0.177 | - | - | - |
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obs | 0.179 | 52588 | 99.8 % | - |
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原子変位パラメータ | Biso mean: 52.47 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.8693 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.8693 Å2 | 0 Å2 |
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3- | - | - | -3.7387 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: 1.9→38 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5007 | 0 | 90 | 288 | 5385 |
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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 | 5216 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1 | 7076 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1741 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 140 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 746 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 5216 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 0 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.02 | | | | X-RAY DIFFRACTION | t_other_torsion18.33 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 672 | 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 | 6145 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→1.95 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.252 | 194 | 4.99 % |
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Rwork | 0.249 | 3692 | - |
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all | 0.249 | 3886 | - |
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obs | - | - | 99.41 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 2.8202 | -0.6241 | 0.9794 | 0.9068 | -0.6692 | 2.0436 | 0.3475 | 0.6276 | -0.4398 | -0.0891 | -0.174 | 0.1138 | 0.1501 | 0.362 | -0.1735 | -0.4974 | 0.0801 | -0.0525 | -0.3413 | -0.119 | -0.4266 | 15.1378 | 48.5118 | -0.1823 | 2 | 0.5757 | 0.1385 | 0.1362 | 2.327 | -0.4405 | 2.4064 | 0.0431 | -0.0118 | 0.0709 | 0.3112 | 0.1693 | 0.4438 | -0.2615 | -0.15 | -0.2125 | -0.4731 | 0.0486 | 0.1079 | -0.517 | 0.0432 | -0.3682 | 46.6027 | 83.5112 | -12.7351 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | { A|* }2 | X-RAY DIFFRACTION | 2 | { B|* } | |
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