ソフトウェア | 名称 | バージョン | 分類 | NB |
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BUSTER-TNT | BUSTER 2.10.0精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | XDS | | データ削減 | | XSCALE | | データスケーリング | | SHELXCD | | 位相決定 | | SHELXE | | モデル構築 | | BUSTER | 2.10.0精密化 | | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.3→51.11 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.9578 / Occupancy max: 1 / Occupancy min: 0.5 / SU R Cruickshank DPI: 0.059 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.059 / SU Rfree Blow DPI: 0.054 / SU Rfree Cruickshank DPI: 0.054
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2036 | 1809 | 5 % | RANDOM |
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Rwork | 0.2025 | - | - | - |
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obs | 0.2025 | 36178 | 93.92 % | - |
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原子変位パラメータ | Biso max: 174 Å2 / Biso mean: 32.3605 Å2 / Biso min: 13.88 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.942 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.942 Å2 | 0 Å2 |
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3- | - | - | 1.884 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.182 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→51.11 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1268 | 0 | 20 | 117 | 1405 |
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拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
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X-RAY DIFFRACTION | t_dihedral_angle_d451 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes31 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes217 | HARMONIC5 | | X-RAY DIFFRACTION | t_it1365 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd0 | SEMIHARMONIC5 | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion170 | 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_contact1676 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d1365 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg1842 | HARMONIC2 | 1.03 | X-RAY DIFFRACTION | t_omega_torsion | | | 4.19 | X-RAY DIFFRACTION | t_other_torsion | | | 17.07 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.3→1.34 Å / Total num. of bins used: 18
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2412 | 125 | 4.98 % |
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Rwork | 0.2115 | 2383 | - |
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all | 0.2129 | 2508 | - |
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obs | - | - | 93.92 % |
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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 | 1.3304 | -0.2072 | -0.236 | 0.7694 | -0.4694 | 1.4455 | -0.0748 | -0.0277 | -0.0443 | 0.0149 | 0.0171 | 0.0815 | 0.0532 | -0.1694 | 0.0577 | -0.0537 | -0.0187 | 0.0093 | -0.0364 | -0.0105 | 0.0209 | 10.3766 | 18.3805 | 69.9063 | 2 | 1.0075 | 0.0655 | 0.3923 | 1.2857 | -1.4574 | 3.8837 | 0.0289 | 0.1193 | -0.1298 | -0.2649 | 0.077 | 0.0449 | 0.6907 | -0.2704 | -0.1059 | -0.0141 | -0.0339 | -0.0259 | -0.0648 | -0.021 | -0.0386 | 28.397 | 9.294 | 62.305 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | { A|* }A3 - 89 | 2 | X-RAY DIFFRACTION | 2 | { B|* }B4 - 87 | | | | |
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