ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.0精密化 | XDS | | データ削減 | SCALA | | データスケーリング | MOLREP | | 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: 4WII 解像度: 2.4→19.67 Å / Cor.coef. Fo:Fc: 0.9087 / Cor.coef. Fo:Fc free: 0.8532 / SU R Cruickshank DPI: 0.451 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.443 / SU Rfree Blow DPI: 0.299 / SU Rfree Cruickshank DPI: 0.304
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.3008 | 1206 | 5.08 % | RANDOM |
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Rwork | 0.2429 | - | - | - |
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obs | 0.246 | 23755 | 97.52 % | - |
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原子変位パラメータ | Biso mean: 47 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.7582 Å2 | 0 Å2 | -1.7043 Å2 |
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2- | - | -0.6991 Å2 | 0 Å2 |
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3- | - | - | -3.0591 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.458 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→19.67 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4012 | 0 | 16 | 148 | 4176 |
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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 | 4107 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.16 | 5517 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1513 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 108 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 599 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 4107 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.77 | | | | X-RAY DIFFRACTION | t_other_torsion21.15 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 501 | 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 | 4533 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.4→2.51 Å / Total num. of bins used: 12
| Rfactor | 反射数 | %反射 |
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Rfree | 0.285 | 108 | 4.03 % |
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Rwork | 0.216 | 2573 | - |
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all | 0.2187 | 2681 | - |
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obs | - | - | 97.52 % |
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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 | 0.0577 | -0.2149 | -0.1867 | 1.061 | 0.2562 | 1.1975 | 0.0023 | -0.0248 | 0.0388 | 0.1569 | 0.133 | -0.0559 | -0.0138 | 0.0302 | -0.1352 | 0.0241 | 0.0024 | 0.0081 | -0.5154 | -0.0077 | -0.4637 | 20.249 | -5.1096 | 18.4571 | 2 | 0.0663 | -0.1297 | -0.2642 | 0.8398 | 0.1294 | 0.9641 | -0.0267 | 0.0402 | 0.0087 | 0.0081 | 0.1216 | -0.0593 | -0.0196 | -0.0049 | -0.0949 | -0.0439 | -0.0026 | 0.0055 | -0.4932 | -0.0123 | -0.4535 | 20.1019 | 6.6101 | 20.4311 |
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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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