ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | XSCALE | | データスケーリング | XDS | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 / 解像度: 2.23→45.54 Å / SU ML: 0.34 / 交差検証法: THROUGHOUT / σ(F): 1.26 / 位相誤差: 30.41 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2436 | 1572 | 5.01 % |
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Rwork | 0.2008 | - | - |
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obs | 0.2031 | 31404 | 96.06 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.2 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: 2.23→45.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2332 | 0 | 33 | 120 | 2485 |
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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_d0.003 | 2394 | X-RAY DIFFRACTION | f_angle_d0.534 | 3233 | X-RAY DIFFRACTION | f_dihedral_angle_d11.856 | 913 | X-RAY DIFFRACTION | f_chiral_restr0.049 | 391 | X-RAY DIFFRACTION | f_plane_restr0.004 | 424 | | | | | |
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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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2.23-2.3 | 0.393 | 142 | 0.3377 | 2743 | X-RAY DIFFRACTION | 96 | 2.3-2.38 | 0.3854 | 145 | 0.3304 | 2689 | X-RAY DIFFRACTION | 96 | 2.38-2.48 | 0.3014 | 141 | 0.2979 | 2707 | X-RAY DIFFRACTION | 95 | 2.48-2.59 | 0.3271 | 144 | 0.2888 | 2689 | X-RAY DIFFRACTION | 96 | 2.59-2.73 | 0.3337 | 135 | 0.2743 | 2654 | X-RAY DIFFRACTION | 94 | 2.73-2.9 | 0.3603 | 122 | 0.2555 | 2308 | X-RAY DIFFRACTION | 82 | 2.9-3.12 | 0.2531 | 148 | 0.1947 | 2778 | X-RAY DIFFRACTION | 98 | 3.12-3.44 | 0.2494 | 143 | 0.1832 | 2819 | X-RAY DIFFRACTION | 100 | 3.44-3.94 | 0.1982 | 150 | 0.15 | 2801 | X-RAY DIFFRACTION | 100 | 3.94-4.96 | 0.1955 | 153 | 0.1432 | 2832 | X-RAY DIFFRACTION | 100 | 4.96-45.54 | 0.1891 | 149 | 0.1866 | 2812 | 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 | 2.3761 | 1.0148 | -2.1365 | 3.1672 | 0.4526 | 2.786 | 0.1191 | -0.147 | -0.2317 | 0.5252 | -0.1506 | 0.03 | 0.0908 | -0.2401 | -0.0188 | 0.5224 | -0.0348 | -0.0294 | 0.4545 | 0.0063 | 0.3272 | -21.4036 | -0.936 | -4.2026 | 2 | 1.5307 | 0.4666 | 0.7838 | 5.8423 | 0.0128 | 3.3155 | -0.1784 | 0.0296 | 0.1124 | -0.15 | 0.1307 | -0.1529 | -0.2473 | -0.067 | 0.0393 | 0.2177 | 0.0043 | -0.0084 | 0.2153 | -0.0132 | 0.1612 | -15.971 | 3.4478 | -16.9412 | 3 | 2.6994 | 1.7083 | -2.349 | 1.7932 | -0.136 | 4.7859 | 0.068 | -0.3203 | -0.0118 | 0.8896 | -0.0047 | 0.3631 | -0.6173 | -0.1055 | 0.1022 | 0.5966 | -0.0123 | 0.0072 | 0.3197 | -0.0298 | 0.4148 | -20.5629 | 11.4938 | -5.1615 | 4 | 8.1132 | 0.0901 | 4.0301 | 4.1707 | -0.1502 | 7.5141 | -0.1885 | 0.5249 | 0.0596 | -0.4721 | 0.3082 | 0.2585 | -0.2887 | -0.0878 | -0.093 | 0.4163 | 0.0175 | 0.0157 | 0.3266 | 0.0593 | 0.3801 | -14.9623 | -22.2761 | -25.7901 | 5 | 4.048 | -1.3885 | 0.2264 | 3.7031 | -0.178 | 4.8108 | -0.0505 | -0.5755 | -0.0934 | -0.0233 | 0.1516 | 0.3034 | 0.1864 | -0.4825 | -0.0909 | 0.3442 | -0.0425 | -0.0957 | 0.2682 | 0.0017 | 0.2805 | -17.4942 | -26.3515 | -13.086 | 6 | 5.39 | -2.0528 | 2.4613 | 6.1578 | -0.0713 | 1.2484 | -0.2453 | -0.3679 | 0.3596 | 1.1418 | 0.1249 | 0.3796 | 0.1861 | -0.6029 | -0.2732 | 0.17 | -0.1078 | 0.0618 | 0.2603 | 0.0033 | 0.1556 | -22.05 | -16.7109 | -12.3768 | 7 | 3.5816 | 0.4749 | -2.0368 | 6.8448 | -0.0932 | 3.1901 | 0.0106 | -0.2894 | 0.084 | 0.0855 | -0.0234 | -0.307 | 0.0602 | -0.2074 | -0.052 | 0.2578 | -0.0855 | -0.0127 | 0.2868 | 0.0129 | 0.31 | -14.8584 | -17.4301 | -13.6627 | 8 | 1.5838 | -0.4999 | -0.0231 | 5.6168 | -0.283 | 2.8314 | -0.0323 | -0.3521 | -0.1016 | 0.6681 | 0.2707 | -0.1566 | 0.2476 | -0.1621 | -0.0937 | 0.4603 | -0.0648 | -0.0564 | 0.2946 | 0.0165 | 0.2928 | -11.8503 | -33.1934 | -8.5642 | 9 | 5.0516 | 0.918 | -1.8822 | 4.5812 | -1.377 | 4.2763 | -0.4194 | -0.2607 | -0.212 | 0.8342 | 0.4478 | -0.8411 | 0.2693 | 0.6482 | 0.0062 | 0.4664 | -0.0035 | -0.1144 | 0.3793 | -0.0424 | 0.3403 | -5.4088 | -30.0315 | -15.411 | 10 | 1.1214 | -1.5102 | -0.3951 | 2.3647 | -0.6176 | 5.7474 | 0.0124 | -0.1884 | -0.4267 | 0.2608 | -0.0184 | -1.0591 | 1.065 | 0.4178 | -0.1999 | 0.6231 | 0.0832 | -0.1717 | 0.4176 | -0.0746 | 0.4901 | -7.5898 | -36.8999 | -17.8954 | 11 | 5.5859 | -0.8806 | -1.0941 | 3.977 | -0.7762 | 6.6512 | 0.3802 | 0.5591 | -0.613 | 0.0355 | 0.059 | 0.4085 | 0.1351 | -0.6366 | -0.3399 | 0.5667 | -0.0061 | -0.0073 | 0.3303 | 0.0043 | 0.3126 | -15.3954 | -32.9608 | -27.8273 |
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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 5 through 25 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 26 through 132 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 133 through 155 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 5 through 25 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 26 through 44 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 45 through 55 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 56 through 83 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 84 through 121 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 122 through 132 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 133 through 141 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 142 through 157 ) | | | | | | | | | | |
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