ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.14_3260: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 3.394→39.31 Å / SU ML: 0.37 / 交差検証法: THROUGHOUT / σ(F): 1.39 / 位相誤差: 24.05 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2869 | 285 | 5.01 % |
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Rwork | 0.2473 | - | - |
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obs | 0.2493 | 5690 | 99.81 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 3.394→39.31 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1973 | 0 | 2 | 0 | 1975 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.002 | 2030 | X-RAY DIFFRACTION | f_angle_d0.533 | 2757 | X-RAY DIFFRACTION | f_dihedral_angle_d14.599 | 1184 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 289 | X-RAY DIFFRACTION | f_plane_restr0.003 | 357 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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3.3943-4.2757 | 0.3314 | 140 | 0.2864 | 2665 | X-RAY DIFFRACTION | 100 | 4.2757-39.3 | 0.2741 | 145 | 0.2353 | 2740 | X-RAY DIFFRACTION | 100 |
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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 | 4.5105 | -0.1971 | 5.4304 | 9.6747 | -0.0753 | 6.6049 | -0.2822 | 0.051 | 0.371 | 1.0272 | -0.527 | -0.3243 | -1.6376 | 0.5883 | 1.2491 | 0.8386 | -0.1099 | -0.1513 | 1.481 | -0.049 | 1.4313 | -2.1894 | -39.7686 | -0.9605 | 2 | 6.8309 | -1.8623 | 6.5264 | 4.8016 | -1.9253 | 6.3589 | -0.4242 | -0.8521 | 2.1772 | 0.2007 | -1.9377 | -0.434 | -0.763 | 2.3655 | -0.1526 | 0.9715 | 0.0375 | 0.0485 | 1.4781 | 0.0246 | 2.1894 | 1.6211 | -45.793 | 3.5031 | 3 | 5.328 | 2.1848 | -3.1792 | 5.0513 | 1.1691 | 3.3526 | -0.7749 | 0.9621 | -2.854 | -1.0103 | -0.4758 | -1.184 | -0.2551 | -0.0967 | 0.7938 | 0.9778 | -0.0244 | -0.1437 | 1.2262 | -0.1105 | 1.3607 | 1.8261 | -37.9183 | -0.7166 | 4 | 8.5749 | 0.8725 | -2.5779 | 2.29 | 0.1121 | 0.8417 | 1.7295 | 2.9171 | 1.6492 | -3.2963 | -2.2518 | -2.121 | 1.2547 | 2.6606 | -3.0181 | 1.3503 | 1.4592 | 0.7326 | 3.066 | 0.9027 | 2.1037 | 1.4192 | -34.3902 | -15.903 | 5 | 1.9979 | -7.4404 | 2.2607 | 2.0013 | 5.9348 | 8.2465 | 0.3352 | 1.2202 | 3.7198 | -1.5404 | -0.867 | -3.3127 | -2.5431 | -0.3135 | 0.7162 | 0.9664 | 0.5323 | -0.2717 | 1.2731 | 0.6812 | 2.3971 | -7.155 | -39.3525 | -17.5199 | 6 | 7.6404 | -1.102 | 2.7 | 1.8648 | 0.8392 | 8.314 | 0.1893 | -1.2182 | -2.158 | -0.1176 | 0.6325 | 0.4902 | 0.8216 | -0.6617 | 0.1298 | 0.9031 | -0.2484 | 0.0969 | 0.4363 | -0.0778 | 1.4665 | 5.4414 | -50.3596 | -1.0943 | 7 | 9.6939 | -4.5266 | -1.4765 | 8.6092 | -0.0629 | 2.7354 | -0.2599 | 0.168 | -1.1425 | -2.6978 | 0.1727 | 1.849 | -0.4551 | 0.2255 | -1.1085 | 0.831 | -0.211 | 0.0108 | 0.7602 | 0.0717 | 0.8376 | 17.5717 | -54.2721 | -0.3296 | 8 | 2.759 | -0.7069 | -0.306 | 8.1979 | 1.0747 | 6.062 | 0.1599 | -0.2529 | 0.0408 | -0.0522 | -0.2901 | -0.3861 | -0.1933 | -0.0407 | 0.0933 | 0.5651 | -0.0543 | 0.0418 | 1.1381 | -0.0594 | 1.546 | 19.1811 | -41.6961 | 10.5716 | 9 | 5.9092 | -3.2015 | -4.1653 | 7.6002 | 0.1974 | 3.5632 | -0.3866 | -0.7199 | -0.9501 | 0.3509 | -0.2217 | 1.0879 | -0.059 | 0.0482 | 0.8862 | 0.8292 | 0.1166 | 0.0986 | 1.4478 | -0.0798 | 1.2441 | 17.3864 | -47.317 | 11.3409 |
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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 | chain 'A' and (resid 68 through 105 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 106 through 138 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 139 through 182 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 183 through 199 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 200 through 213 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 214 through 239 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 240 through 258 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 259 through 312 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 313 through 358 ) | | | | | | | | |
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