ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | SHARP | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | SERGUI | | データ収集 | | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.68→49.48 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.951 / WRfactor Rfree: 0.2106 / WRfactor Rwork: 0.1711 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.8751 / SU B: 3.919 / SU ML: 0.071 / SU R Cruickshank DPI: 0.1053 / SU Rfree: 0.1053 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.105 / ESU R Free: 0.105 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: WITH TLS ADDED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.214 | 2118 | 5 % | RANDOM |
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Rwork | 0.1768 | - | - | - |
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obs | 0.1786 | 40651 | 94.18 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso max: 77.65 Å2 / Biso mean: 30.0072 Å2 / Biso min: 15.1 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.3 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.14 Å2 | 0 Å2 |
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3- | - | - | -0.43 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.68→49.48 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2870 | 0 | 18 | 347 | 3235 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.009 | 0.019 | 2965 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2835 | X-RAY DIFFRACTION | r_angle_refined_deg1.347 | 1.988 | 4065 | X-RAY DIFFRACTION | r_angle_other_deg0.758 | 3.001 | 6551 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.46 | 5 | 384 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.893 | 24.272 | 103 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.674 | 15 | 440 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.114 | 15 | 15 | X-RAY DIFFRACTION | r_chiral_restr0.075 | 0.2 | 479 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 3324 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 593 | X-RAY DIFFRACTION | r_mcbond_it1.035 | 1.869 | 1540 | X-RAY DIFFRACTION | r_mcbond_other1.035 | 1.868 | 1538 | X-RAY DIFFRACTION | r_mcangle_it1.678 | 2.8 | 1922 | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.68→1.724 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.297 | 141 | - |
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Rwork | 0.288 | 2637 | - |
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all | - | 2778 | - |
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obs | - | - | 85.19 % |
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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 | 0.3341 | 0.0305 | 0.5491 | 1.7583 | -1.922 | 4.6246 | -0.0036 | -0.0236 | 0.015 | 0.254 | -0.0335 | -0.0222 | 0.1168 | -0.0208 | 0.0371 | 0.1504 | -0.0082 | -0.0194 | 0.0165 | 0.0041 | 0.0483 | 23.646 | 6.184 | 113.184 | 2 | 1.4854 | 0.201 | 0.2197 | 1.4673 | -0.6051 | 1.0539 | -0.0277 | -0.0427 | 0.1279 | 0.0584 | 0.0305 | -0.0113 | -0.146 | -0.0314 | -0.0027 | 0.0251 | 0.0094 | 0.0079 | 0.0595 | -0.0138 | 0.0683 | 7.223 | 34.625 | 85.707 | 3 | 0.7303 | -1.0713 | 0.9772 | 2.2602 | -1.4107 | 3.4477 | 0.0587 | 0.1096 | 0.1205 | -0.1997 | -0.155 | -0.135 | -0.0809 | 0.1161 | 0.0963 | 0.0363 | 0.0059 | 0.0164 | 0.0703 | 0.0087 | 0.0793 | 15.632 | 41.997 | 73.847 | 4 | 2.2518 | -0.3499 | -1.2401 | 1.8451 | 0.7388 | 4.7644 | -0.0485 | -0.019 | -0.0999 | 0.1034 | 0.0012 | 0.0728 | 0.1454 | 0.0466 | 0.0472 | 0.0834 | 0.0094 | 0.0135 | 0.043 | -0.0043 | 0.039 | 12.104 | 38.434 | 47.918 | 5 | 1.835 | -0.0461 | -1.3934 | 6.8829 | 0.6087 | 3.8639 | -0.2178 | 0.4307 | -0.2694 | -0.5109 | 0.0384 | 0.3802 | 0.3665 | -0.4128 | 0.1794 | 0.1548 | -0.0486 | 0.0113 | 0.1141 | -0.0613 | 0.067 | 9.002 | 37.206 | 41.419 | 6 | 0.4919 | -0.1131 | -0.0423 | 0.9971 | -0.2447 | 0.9894 | 0.0294 | 0.0791 | -0.001 | -0.1426 | 0.0338 | 0.0437 | 0.0506 | -0.0655 | -0.0632 | 0.05 | -0.0042 | -0.0159 | 0.1044 | -0.0115 | 0.1056 | 7.398 | 31.124 | 76.728 | 7 | 16.5112 | 0.1242 | 1.9656 | 4.0426 | -0.5133 | 3.2577 | -0.1295 | -1.1099 | 0.6223 | 0.1965 | -0.0212 | -0.1583 | -0.0718 | -0.0237 | 0.1507 | 0.0511 | 0.0135 | 0.0026 | 0.158 | -0.0478 | 0.039 | 12.059 | 30.552 | 98.802 | 8 | 0.9745 | 0.1738 | -0.2047 | 1.5779 | -0.6283 | 1.9444 | -0.0063 | -0.0876 | -0.1454 | 0.0853 | -0.0031 | -0.0389 | 0.122 | 0.0516 | 0.0095 | 0.0301 | 0.0011 | -0.0078 | 0.0682 | 0.0089 | 0.0818 | 23.536 | 16.344 | 92.938 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A74 - 144 | 2 | X-RAY DIFFRACTION | 2 | A145 - 185 | 3 | X-RAY DIFFRACTION | 3 | A186 - 242 | 4 | X-RAY DIFFRACTION | 4 | A243 - 301 | 5 | X-RAY DIFFRACTION | 5 | A302 - 321 | 6 | X-RAY DIFFRACTION | 6 | A322 - 372 | 7 | X-RAY DIFFRACTION | 7 | A373 - 389 | 8 | X-RAY DIFFRACTION | 8 | A390 - 458 | | | | | | | | |
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