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 | | データ削減 | XDS | | データスケーリング | PHENIX | | 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: 4NOK 解像度: 2.56→71.72 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.901 / Rfactor Rfree error: 0.01 / SU R Cruickshank DPI: 0.419 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.427 / SU Rfree Blow DPI: 0.247 / SU Rfree Cruickshank DPI: 0.249
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.224 | 530 | 1.54 % | RANDOM |
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Rwork | 0.186 | - | - | - |
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obs | 0.187 | 34408 | 99.6 % | - |
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原子変位パラメータ | Biso mean: 68.81 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -4.0652 Å2 | 0 Å2 | -1.0402 Å2 |
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2- | - | 11.9628 Å2 | 0 Å2 |
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3- | - | - | -7.8976 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.31 Å |
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精密化ステップ | サイクル: 1 / 解像度: 2.56→71.72 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6202 | 0 | 0 | 305 | 6507 |
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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 | 6355 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.19 | 8624 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 2139 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 163 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 930 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 6355 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion2.96 | | | | X-RAY DIFFRACTION | t_other_torsion20.86 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 810 | 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 | 7578 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.56→2.64 Å / Rfactor Rfree error: 0 / Total num. of bins used: 17
| Rfactor | 反射数 | %反射 |
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Rfree | 0.215 | - | 1.54 % |
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Rwork | 0.211 | 2934 | - |
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all | 0.211 | 2980 | - |
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obs | - | - | 99.5 % |
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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 | 2.8177 | -0.7149 | 0.2458 | 2.9105 | -0.3751 | 0.7992 | -0.1487 | 0.0151 | -0.2861 | 0.3468 | 0.1524 | -0.2406 | -0.0205 | 0.1543 | -0.0037 | -0.0969 | 0.0546 | -0.0517 | -0.2383 | 0.0131 | -0.0763 | 12.7605 | -19.2446 | 27.604 | 2 | 2.4529 | -0.3952 | -0.372 | 1.9089 | 0.0862 | 0.773 | 0.0487 | 0.2108 | 0.3655 | -0.0763 | 0.0796 | 0.1136 | -0.1757 | -0.1527 | -0.1282 | -0.0655 | 0.0504 | 0.0278 | -0.1902 | 0.0645 | -0.0593 | -15.1052 | 13.6365 | 26.19 |
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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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