ソフトウェア | 名称 | バージョン | 分類 |
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XDS | 2.11.7データ削減 | SCALA | | データスケーリング | Coot | | モデル構築 | BUSTER | 2.11.7精密化 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: Apo BRD4_BD2 解像度: 1.94→36.76 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.89 / Rfactor Rfree error: 0.02 / SU R Cruickshank DPI: 0.149 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.167 / SU Rfree Blow DPI: 0.149 / SU Rfree Cruickshank DPI: 0.14
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.237 | 516 | 4.76 % | RANDOM |
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Rwork | 0.2 | - | - | - |
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obs | 0.201 | 10842 | 99.5 % | - |
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原子変位パラメータ | Biso mean: 37.98 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -9.445 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 10.1028 Å2 | 0 Å2 |
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3- | - | - | -0.6578 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.29 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.94→36.76 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 886 | 0 | 16 | 103 | 1005 |
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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 | 930 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.92 | 1247 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 332 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 21 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 138 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 930 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.85 | | | | X-RAY DIFFRACTION | t_other_torsion17.44 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 110 | 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 | 1147 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.94→2.17 Å / Rfactor Rfree error: 0 / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.254 | 148 | 4.92 % |
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Rwork | 0.225 | 2860 | - |
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all | 0.227 | 3008 | - |
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obs | - | - | 99.73 % |
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