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 | autoPROC | 1.0.4データ削減 | autoPROC | 1.0.4データスケーリング | PHASER | 2.5.7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: 3TB4 解像度: 1.85→27.09 Å / Cor.coef. Fo:Fc: 0.919 / Cor.coef. Fo:Fc free: 0.907 / Rfactor Rfree error: 0 / SU R Cruickshank DPI: 0.119 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.123 / SU Rfree Blow DPI: 0.116 / SU Rfree Cruickshank DPI: 0.114 / 詳細: TLS parameters are refined for each chain.
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.226 | 2635 | 5.05 % | RANDOM |
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Rwork | 0.2 | - | - | - |
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obs | 0.201 | 52156 | 91.1 % | - |
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原子変位パラメータ | Biso mean: 31.65 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 6.8447 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 6.8447 Å2 | 0 Å2 |
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3- | - | - | -13.6894 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: 1.85→27.09 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3316 | 0 | 0 | 343 | 3659 |
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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 | 3398 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.03 | 4634 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1148 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 88 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 476 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 3398 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion3.6 | | | | X-RAY DIFFRACTION | t_other_torsion15.96 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 452 | 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 | 4272 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.85→1.9 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.264 | 114 | 4.93 % |
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Rwork | 0.257 | 2197 | - |
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all | 0.257 | 2311 | - |
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obs | - | - | 55.12 % |
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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 | 0.9097 | -0.2146 | -0.0885 | 1.3734 | -0.2062 | 0.803 | 0.022 | 0.0383 | 0.0548 | -0.0733 | 0.0038 | 0.1719 | -0.0794 | -0.0672 | -0.0259 | -0.1023 | 0.0101 | -0.0244 | -0.1599 | -0.0044 | -0.1519 | 61.032 | 14.9514 | 9.5627 | 2 | 1.0057 | 0.0741 | -0.0371 | 1.7099 | 0.0533 | 0.567 | -0.0408 | 0.0905 | 0.0555 | -0.1726 | -0.034 | -0.3908 | -0.076 | 0.1469 | 0.0748 | -0.1135 | -0.0287 | 0.0236 | -0.164 | 0.0097 | -0.0433 | 88.7955 | 13.6533 | 7.974 |
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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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