ソフトウェア | 名称 | バージョン | 分類 |
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BUSTER | 2.10.3精密化 | XDS | | データスケーリング | MOLREP | | 位相決定 | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5IQS 解像度: 2.26→47.77 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.903 / SU R Cruickshank DPI: 0.373 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.344 / SU Rfree Blow DPI: 0.222 / SU Rfree Cruickshank DPI: 0.23
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.236 | 1229 | 5 % | RANDOM |
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Rwork | 0.195 | - | - | - |
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obs | 0.197 | 24576 | 98.3 % | - |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.4154 Å2 | 0 Å2 | 0.1144 Å2 |
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2- | - | -21.0632 Å2 | 0 Å2 |
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3- | - | - | 27.4786 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.34 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.26→47.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4399 | 0 | 72 | 61 | 4532 |
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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_d0.008 | 4573 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.03 | 6183 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1569 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes | 789 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 4573 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 1 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion2.51 | | | | X-RAY DIFFRACTION | t_other_torsion19.01 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 578 | 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 | 5370 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.26→2.28 Å / Total num. of bins used: 50
| Rfactor | 反射数 | %反射 |
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Rfree | 0.5026 | - | 4.88 % |
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Rwork | 0.4279 | 468 | - |
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all | 0.4317 | 492 | - |
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obs | - | - | 88.16 % |
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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 | 5.5033 | 0.5484 | 1.5138 | 1.2937 | 0.2279 | 7.6369 | 0.0932 | 0.0355 | 0.263 | -0.0468 | -0.1024 | -0.1178 | -0.2676 | 0.066 | 0.0092 | -0.1703 | -0.0315 | 0.0362 | -0.319 | -0.012 | -0.1113 | 9.2706 | -2.4269 | 18.0941 | 2 | 3.4487 | 0.4746 | -0.0439 | 1.211 | -0.4845 | 4.6651 | -0.0756 | -0.6599 | -0.163 | -0.0719 | 0.0812 | -0.0154 | 0.3628 | -0.2847 | -0.0056 | -0.1882 | -0.1035 | -0.0225 | 0.4454 | 0.0464 | -0.3621 | 1.1581 | -17.4664 | 54.0418 |
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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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