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 | 解像度: 2.29→36.48 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.896 / Rfactor Rfree error: 0.02 / SU R Cruickshank DPI: 0.291 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.366 / SU Rfree Blow DPI: 0.239 / SU Rfree Cruickshank DPI: 0.223
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.254 | 327 | 4.73 % | RANDOM |
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Rwork | 0.212 | - | - | - |
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obs | 0.214 | 6907 | 99.1 % | - |
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原子変位パラメータ | Biso mean: 42.2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -13.3527 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 11.8136 Å2 | 0 Å2 |
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3- | - | - | 1.539 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.35 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.29→36.48 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 892 | 0 | 15 | 109 | 1016 |
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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 | 935 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg0.86 | 1253 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 334 | 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 | 139 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 935 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion1.84 | | | | X-RAY DIFFRACTION | t_other_torsion17.31 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 111 | 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 | 1127 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.29→2.56 Å / Rfactor Rfree error: 0 / Total num. of bins used: 5
| Rfactor | 反射数 | %反射 |
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Rfree | 0.258 | 103 | 5.34 % |
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Rwork | 0.239 | 1825 | - |
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all | 0.24 | 1928 | - |
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obs | - | - | 99.79 % |
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