ソフトウェア | 名称 | バージョン | 分類 |
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SCALEPACK | | データスケーリング | BUSTER | 2.11.6精密化 | PDB_EXTRACT | 3.15 | データ抽出 | AMoRE | | 位相決定 | |
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精密化 | 解像度: 2.2→31.34 Å / Cor.coef. Fo:Fc: 0.9389 / Cor.coef. Fo:Fc free: 0.9034 / SU R Cruickshank DPI: 0.321 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.385 / SU Rfree Blow DPI: 0.264 / SU Rfree Cruickshank DPI: 0.252
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2871 | 1731 | 5 % | RANDOM |
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Rwork | 0.2252 | - | - | - |
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obs | 0.2283 | 34633 | 96.05 % | - |
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原子変位パラメータ | Biso max: 115.45 Å2 / Biso mean: 40.11 Å2 / Biso min: 17.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.1802 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.0998 Å2 | 0 Å2 |
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3- | - | - | 5.28 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.313 Å |
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精密化ステップ | サイクル: final / 解像度: 2.2→31.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4702 | 0 | 70 | 603 | 5375 |
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Biso mean | - | - | 38.85 | 49.72 | - |
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残基数 | - | - | - | - | 634 |
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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_d1645 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes113 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes780 | HARMONIC5 | | X-RAY DIFFRACTION | t_it4865 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion673 | 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_contact6171 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d4865 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg6625 | HARMONIC2 | 1.12 | X-RAY DIFFRACTION | t_omega_torsion | | | 3.25 | X-RAY DIFFRACTION | t_other_torsion | | | 17.62 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.2→2.27 Å / Total num. of bins used: 17
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2379 | 123 | 4.26 % |
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Rwork | 0.2171 | 2765 | - |
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all | 0.2179 | 2888 | - |
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obs | - | - | 94.35 % |
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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 | 0.3733 | 0.1181 | -0.0474 | 0.6655 | -0.1339 | 0.4731 | 0.0216 | -0.0348 | -0.0005 | 0.0321 | -0.0365 | 0.0178 | 0.0428 | -0.0114 | 0.0148 | -0.0677 | 0.0127 | -0.0078 | -0.0253 | -0.0009 | -0.0682 | 8.9701 | 18.5881 | 69.4272 | 2 | 0.4497 | 0.069 | 0.1582 | 0.5933 | -0.2068 | 0.9802 | 0.0013 | 0.0762 | 0.101 | 0.0105 | -0.0335 | -0.0267 | -0.0855 | 0.1055 | 0.0323 | -0.0982 | 0.0102 | -0.0035 | -0.0148 | 0.0303 | -0.0606 | 18.9089 | 39.0466 | 50.4031 |
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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|1 - A|317 } | A1 - 317 | 2 | X-RAY DIFFRACTION | 2 | { B|1 - B|317 } | B1 - 317 | | |
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