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 | XSCALE | | 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 / 解像度: 1.53→46.13 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.948 / SU R Cruickshank DPI: 0.09 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.095 / SU Rfree Blow DPI: 0.093 / SU Rfree Cruickshank DPI: 0.09
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.237 | 3746 | 5.01 % | RANDOM |
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Rwork | 0.206 | - | - | - |
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obs | 0.208 | 74702 | 100 % | - |
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原子変位パラメータ | Biso mean: 39.51 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.2019 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.4785 Å2 | 0 Å2 |
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3- | - | - | 1.2766 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.25 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.53→46.13 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3746 | 0 | 0 | 476 | 4222 |
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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_d0.009 | 4161 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1 | 5698 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1561 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 175 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 592 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 4161 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.32 | | | | X-RAY DIFFRACTION | t_other_torsion19.15 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 556 | 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 | 5527 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.53→1.57 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.231 | 248 | 4.57 % |
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Rwork | 0.222 | 5183 | - |
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all | 0.223 | 5431 | - |
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obs | - | - | 99.98 % |
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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 | 0.6847 | 0.9253 | -0.5331 | 2.1695 | -1.0605 | 1.7124 | -0.0606 | -0.0128 | -0.159 | -0.118 | -0.1216 | -0.21 | 0.105 | 0.1235 | 0.1822 | -0.0164 | 0.027 | 0.0183 | -0.0445 | 0.0045 | -0.0199 | 2.615 | 1.2746 | 124.889 | 2 | 1.5879 | -0.7239 | 0.5823 | 0.5727 | -0.3867 | 1.0583 | -0.1545 | 0.07 | 0.1213 | 0.052 | -0.0332 | -0.0911 | -0.1013 | 0.0576 | 0.1877 | -0.0035 | -0.0167 | -0.0135 | -0.0175 | 0.0234 | -0.0221 | 9.4407 | -9.6724 | 94.1315 | 3 | 0 | 0.03 | 0.1236 | 0 | 0.2171 | 0 | 0.0086 | -0.0389 | 0.0279 | -0.0477 | 0.0097 | 0.0301 | 0.0196 | 0.0155 | -0.0183 | -0.0128 | 0.0294 | 0.0077 | 0.012 | -0.022 | -0.0105 | 12.4544 | 0.5188 | 116.524 |
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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|* }3 | X-RAY DIFFRACTION | 3 | { D|* } | | |
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