ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.11.4精密化 | XDS | | データ削減 | XDS | | データスケーリング | BUSTER-TNT | | 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: 1C1E 解像度: 1.82→40 Å / Cor.coef. Fo:Fc: 0.9368 / Cor.coef. Fo:Fc free: 0.9157 / SU R Cruickshank DPI: 0.129 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.14 / SU Rfree Blow DPI: 0.123 / SU Rfree Cruickshank DPI: 0.118
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2097 | 2006 | 5.01 % | RANDOM |
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Rwork | 0.1803 | - | - | - |
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obs | 0.1818 | 40033 | 99.56 % | - |
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原子変位パラメータ | Biso mean: 23.54 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.3844 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 3.2325 Å2 | 0 Å2 |
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3- | - | - | -4.6169 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.197 Å |
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精密化ステップ | サイクル: 1 / 解像度: 1.82→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3365 | 0 | 35 | 439 | 3839 |
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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 | 3484 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.04 | 4740 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1149 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 72 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 509 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3484 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.65 | | | | X-RAY DIFFRACTION | t_other_torsion15.56 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 456 | 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 | 4291 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.82→1.87 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2447 | 143 | 4.94 % |
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Rwork | 0.2253 | 2749 | - |
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all | 0.2262 | 2892 | - |
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obs | - | - | 99.56 % |
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