ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | MOLREP | | 位相決定 | BUSTER | 2.9.2精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 3S0A 解像度: 1.6→32.39 Å / Cor.coef. Fo:Fc: 0.9403 / Cor.coef. Fo:Fc free: 0.9413 / Occupancy max: 1 / Occupancy min: 0.5 / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2005 | 890 | 5.18 % | RANDOM |
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Rwork | 0.1899 | - | - | - |
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all | 0.1904 | 17183 | - | - |
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obs | 0.1904 | 17183 | - | - |
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原子変位パラメータ | Biso max: 91.12 Å2 / Biso mean: 26.37 Å2 / Biso min: 10.76 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 5.0029 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -6.1365 Å2 | 0 Å2 |
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3- | - | - | 1.1335 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.199 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→32.39 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 943 | 0 | 12 | 139 | 1094 |
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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_d368 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes36 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes129 | HARMONIC5 | | X-RAY DIFFRACTION | t_it963 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion133 | 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_contact1293 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d975 | HARMONIC2 | 0.008 | X-RAY DIFFRACTION | t_angle_deg1312 | HARMONIC2 | 1.07 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.61 | X-RAY DIFFRACTION | t_other_torsion | | | 17.79 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.6→1.7 Å / Total num. of bins used: 9
| Rfactor | 反射数 | %反射 |
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Rfree | 0.247 | 138 | 5.24 % |
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Rwork | 0.2074 | 2497 | - |
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all | 0.2093 | 2635 | - |
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obs | - | 2635 | - |
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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 | -0.085 | 0.0293 | 0.0438 | -0.046 | 0.0415 | 0.0003 | -0.0005 | 0.003 | -0.0012 | -0.0012 | 0.0016 | -0.0016 | 0.0012 | 0.0009 | 0.0158 | 0.0175 | -0.0062 | -0.013 | -0.0094 | -0.0034 | -2.5236 | -1.2336 | -12.3114 | 2 | 0.0172 | -0.0942 | 0.1106 | 0.0851 | -0.0954 | 0.0647 | 0.0008 | -0.0005 | 0.0007 | -0.001 | 0.0006 | 0.0032 | -0.0025 | -0.0018 | -0.0014 | 0.0038 | 0.0089 | -0.0292 | -0.0085 | 0.0058 | -0.0036 | -6.795 | -13.1349 | -19.7384 | 3 | 0.0384 | 0.0482 | 0.033 | 0.0368 | 0.036 | 0 | 0 | -0.0015 | 0 | -0.0014 | -0.0018 | 0.0063 | 0.003 | -0.0011 | 0.0019 | -0.001 | -0.0027 | -0.0047 | -0.0024 | -0.0137 | 0.002 | -8.7118 | -21.2512 | -13.0302 | 4 | 0 | -0.095 | 0.2262 | 0.003 | 0.0592 | 0.0405 | 0.0001 | -0.0095 | -0.0046 | -0.0009 | -0.001 | 0.0006 | 0.0041 | -0.0035 | 0.0009 | 0.0048 | 0.0178 | -0.0165 | -0.0042 | -0.0153 | -0.0056 | -0.8091 | -22.7215 | -9.2514 | 5 | 0.0978 | 0.0321 | 0.0398 | 0.0478 | 0.0805 | 0.0533 | 0.0006 | 0.0073 | 0.0003 | 0.0012 | 0.0012 | 0.003 | 0.0017 | 0.0027 | -0.0018 | 0.0148 | 0.0262 | -0.0206 | -0.0144 | -0.0393 | 0.0073 | -0.3215 | -21.0566 | -18.3989 | 6 | 0.033 | 0.0043 | 0.0511 | 0.0346 | -0.0326 | 0.0046 | -0.0006 | 0.0031 | 0.0018 | -0.0019 | 0.0003 | 0.0001 | 0.0007 | 0.0022 | 0.0003 | 0.004 | -0.0028 | -0.0116 | 0.0012 | 0.0222 | -0.0031 | 7.3821 | -12.4562 | -21.7971 | 7 | 0.0278 | -0.0038 | 0.0165 | 0.0025 | -0.0022 | 0.0015 | 0.0006 | 0.0015 | -0.0002 | 0.0012 | 0.0004 | -0.0006 | -0.003 | 0.0021 | -0.0011 | -0.0046 | -0.0034 | -0.0014 | 0.0019 | 0.0037 | -0.0015 | 12.5709 | -9.673 | -16.5647 | 8 | 0 | -0.0133 | 0.043 | 0.0631 | 0.1033 | 0 | 0 | -0.0004 | 0.0014 | -0.0011 | -0.0003 | 0.0011 | -0.004 | 0.0016 | 0.0003 | -0.0091 | -0.0078 | -0.0119 | -0.0064 | -0.0295 | 0.0081 | 9.7593 | -3.7074 | -5.4056 | 9 | 0.087 | -0.0414 | 0.0198 | 0.005 | 0.0717 | 0.0025 | 0 | 0.0002 | 0.0007 | 0.0012 | -0.002 | -0.0002 | -0.0012 | 0.0009 | 0.002 | -0.016 | 0.0009 | -0.0081 | 0.0203 | -0.0294 | 0.0007 | 15.8085 | -12.6113 | -7.5771 | 10 | 0.0743 | -0.0181 | 0.008 | 0.0002 | 0.0922 | 0.0143 | -0.0006 | -0.0001 | 0.0005 | -0.0042 | 0.0006 | -0.0013 | -0.0014 | 0.003 | 0 | -0.0079 | 0.0184 | -0.0168 | 0.0041 | -0.0402 | 0.0004 | 10.6463 | -24.4883 | -18.0195 | 11 | 0.0919 | -0.0601 | 0.125 | 0.0142 | 0.0431 | 0.0289 | 0.0005 | -0.0075 | 0.0019 | 0 | -0.0003 | -0.0007 | 0.0025 | 0.0016 | -0.0003 | -0.0181 | 0.0035 | -0.0285 | 0.0113 | -0.0333 | -0.0018 | 7.3803 | -17.7479 | -8.0322 | 12 | 0.0612 | 0.0533 | 0.0312 | 0.0059 | 0.1281 | 0.0378 | 0 | 0.0041 | -0.0007 | 0.0026 | 0.0021 | -0.0008 | -0.0045 | 0.0004 | -0.0021 | -0.0087 | 0.0057 | 0.0025 | 0.0175 | -0.0576 | -0.0175 | -2.8395 | -8.1337 | -4.29 |
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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|10} | A1 - 10 | 2 | X-RAY DIFFRACTION | 2 | {A|11 - A|20} | A11 - 20 | 3 | X-RAY DIFFRACTION | 3 | {A|21 - A|30} | A21 - 30 | 4 | X-RAY DIFFRACTION | 4 | {A|31 - A|40} | A31 - 40 | 5 | X-RAY DIFFRACTION | 5 | {A|41 - A|50} | A41 - 50 | 6 | X-RAY DIFFRACTION | 6 | {A|51 - A|60} | A51 - 60 | 7 | X-RAY DIFFRACTION | 7 | {A|61 - A|70} | A61 - 70 | 8 | X-RAY DIFFRACTION | 8 | {A|71 - A|80} | A71 - 80 | 9 | X-RAY DIFFRACTION | 9 | {A|81 - A|90} | A81 - 90 | 10 | X-RAY DIFFRACTION | 10 | {A|91 - A|100} | A91 - 100 | 11 | X-RAY DIFFRACTION | 11 | {A|101 - A|110} | A101 - 110 | 12 | X-RAY DIFFRACTION | 12 | {A|111 - A|119} | A111 - 119 | | | | | | | | | | | | |
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