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 | 解像度: 2.3→40.41 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.895 / SU R Cruickshank DPI: 0.406 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.41 / SU Rfree Blow DPI: 0.244 / SU Rfree Cruickshank DPI: 0.248
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.242 | 987 | 5 % | RANDOM |
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Rwork | 0.184 | - | - | - |
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obs | 0.186 | 19733 | 98.5 % | - |
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原子変位パラメータ | Biso mean: 50.82 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 8.4054 Å2 | 0 Å2 | 1.18 Å2 |
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2- | - | -6.6786 Å2 | 0 Å2 |
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3- | - | - | -1.7268 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.27 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.3→40.41 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3685 | 0 | 0 | 158 | 3843 |
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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 | 3749 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.13 | 5074 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1384 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 149 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 511 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3749 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.3 | | | | X-RAY DIFFRACTION | t_other_torsion21.4 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 511 | 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 | 4738 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.3→2.42 Å / Rfactor Rfree error: 0 / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.237 | 143 | 5 % |
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Rwork | 0.211 | 2715 | - |
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all | 0.212 | 2858 | - |
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obs | - | - | 99.17 % |
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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 | 2.5038 | -1.0871 | 0.0886 | 1.3926 | 0.0086 | 0.8157 | 0.0637 | -0.1823 | -0.2294 | -0.0826 | -0.058 | 0.0638 | 0.1509 | 0.0688 | -0.0057 | -0.0391 | 0.037 | -0.0043 | -0.0091 | -0.0147 | -0.0531 | 22.9342 | 9.5747 | 11.911 | 2 | 1.7008 | -0.7075 | 1.3121 | 1.0995 | -1.3453 | 2.7803 | 0.0441 | 0.1986 | 0.2067 | -0.0837 | -0.0789 | 0.0235 | 0.0006 | 0.1337 | 0.0348 | -0.068 | -0.009 | 0.0152 | -0.0239 | 0.0281 | -0.0266 | 40.9639 | 21.0025 | 33.018 |
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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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