ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | | 精密化 | PDB_EXTRACT | 3.2 | データ抽出 | MOLREP | | 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: 4NBR 解像度: 1.55→34.68 Å / SU ML: 0.14 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 15.69
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1695 | 1906 | 2.39 % |
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Rwork | 0.1461 | - | - |
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obs | 0.1466 | 79815 | 99.27 % |
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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 |
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原子変位パラメータ | Biso max: 69.81 Å2 / Biso mean: 17.6239 Å2 / Biso min: 5.36 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.55→34.68 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3860 | 0 | 163 | 570 | 4593 |
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Biso mean | - | - | 23.67 | 30.5 | - |
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残基数 | - | - | - | - | 527 |
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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_d0.006 | 4172 | X-RAY DIFFRACTION | f_angle_d0.814 | 5703 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 680 | X-RAY DIFFRACTION | f_plane_restr0.006 | 769 | X-RAY DIFFRACTION | f_dihedral_angle_d11.426 | 2534 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.55-1.5888 | 0.2193 | 139 | 0.1926 | 5444 | 5583 | 98 | 1.5888-1.6318 | 0.2382 | 135 | 0.1879 | 5499 | 5634 | 99 | 1.6318-1.6798 | 0.2274 | 127 | 0.18 | 5526 | 5653 | 99 | 1.6798-1.734 | 0.2231 | 128 | 0.1656 | 5481 | 5609 | 99 | 1.734-1.796 | 0.1667 | 125 | 0.1614 | 5520 | 5645 | 99 | 1.796-1.8679 | 0.1991 | 138 | 0.1585 | 5568 | 5706 | 100 | 1.8679-1.9529 | 0.1779 | 141 | 0.1502 | 5500 | 5641 | 99 | 1.9529-2.0558 | 0.172 | 149 | 0.1484 | 5549 | 5698 | 100 | 2.0558-2.1846 | 0.1531 | 122 | 0.1357 | 5586 | 5708 | 100 | 2.1846-2.3532 | 0.1482 | 134 | 0.1379 | 5555 | 5689 | 99 | 2.3532-2.59 | 0.1579 | 138 | 0.1387 | 5629 | 5767 | 100 | 2.59-2.9646 | 0.1515 | 135 | 0.1415 | 5602 | 5737 | 100 | 2.9646-3.7344 | 0.1746 | 163 | 0.1364 | 5651 | 5814 | 100 | 3.7344-34.6889 | 0.1487 | 132 | 0.137 | 5799 | 5931 | 99 |
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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 | 2.4109 | -0.5462 | 0.0682 | 1.0318 | -0.148 | 4.8184 | 0.1477 | 0.2674 | -0.101 | -0.1618 | -0.1114 | -0.1369 | 0.074 | 0.8292 | -0.1302 | 0.1306 | 0.0259 | 0.0012 | 0.1917 | 0.0209 | 0.1831 | -16.5539 | -6.729 | -1.6012 | 2 | 0.9746 | -0.1537 | 0.1766 | 1.2559 | -0.3177 | 1.7987 | 0.0048 | -0.0489 | -0.2379 | 0.0066 | -0.0109 | -0.1146 | 0.1712 | 0.1677 | -0.0031 | 0.079 | 0.0272 | -0.0112 | 0.1005 | 0.0119 | 0.1328 | -20.5903 | -17.8863 | 10.4073 | 3 | 5.454 | 1.3186 | -2.7829 | 1.2971 | -0.8495 | 3.1389 | 0.1184 | -0.3324 | -0.2404 | 0.1702 | -0.1477 | -0.2445 | 0.0972 | 0.3142 | 0.0281 | 0.0948 | 0.0307 | -0.025 | 0.112 | 0.022 | 0.128 | -23.0164 | -17.8755 | 17.3534 | 4 | 1.4961 | 0.5529 | 0.3316 | 0.9148 | 0.1787 | 0.7485 | 0.0079 | -0.0214 | -0.1437 | 0.0319 | 0.0083 | -0.0151 | 0.1083 | 0.0428 | -0.0357 | 0.0925 | 0.0135 | -0.0002 | 0.0651 | 0.0078 | 0.0701 | -37.3122 | -16.4518 | 15.7991 | 5 | 3.4748 | 1.6684 | 1.5358 | 2.2862 | 1.3779 | 2.5764 | -0.0742 | 0.1554 | 0.0037 | -0.0407 | 0.0443 | 0.0402 | -0.0134 | 0.0886 | -0.0144 | 0.0734 | 0.0042 | 0.0156 | 0.0582 | 0.0049 | 0.0518 | -37.5577 | -9.3558 | 5.4541 | 6 | 1.3182 | 1.4211 | 0.6433 | 2.8856 | 1.1988 | 1.0601 | -0.019 | 0.0117 | -0.0113 | -0.0197 | 0.0178 | 0.0192 | -0.0149 | -0.0021 | -0.0066 | 0.0851 | 0.0012 | 0.0069 | 0.0863 | 0.0083 | 0.0683 | -40.6156 | -5.2376 | 11.94 | 7 | 1.1741 | -0.2891 | -0.4796 | 0.5456 | -0.5136 | 1.0406 | 0.1632 | 0.0497 | -0.3053 | -0.0755 | -0.1255 | -0.1049 | 0.2411 | -0.2109 | 0.0107 | 0.0987 | 0.0008 | -0.0346 | 0.0806 | -0.0047 | 0.1213 | -33.3397 | -12.9132 | 1.7292 | 8 | 0.674 | -0.3011 | 0.2473 | 1.0723 | 0.5967 | 2.1156 | 0.0397 | 0.0471 | -0.1822 | -0.0304 | -0.0402 | 0.073 | 0.2143 | 0.0338 | 0.0033 | 0.1143 | 0.0123 | 0.002 | 0.0822 | -0.0047 | 0.1214 | -31.4264 | -13.1161 | -6.2683 | 9 | 0.7136 | -0.1208 | 0.2563 | 1.4249 | 0.8451 | 2.1241 | 0.0031 | -0.0131 | 0.0177 | 0.0314 | -0.0878 | 0.0901 | 0.0341 | -0.0785 | 0.0845 | 0.0749 | -0.0022 | 0.0084 | 0.0614 | 0.0045 | 0.0736 | -33.4611 | -1.8168 | 0.6129 | 10 | 1.4876 | -0.1699 | -0.108 | 1.9583 | -0.7752 | 1.4045 | 0.0065 | -0.1682 | 0.0984 | 0.2222 | 0.1335 | 0.351 | -0.1124 | -0.2893 | -0.0571 | 0.1141 | -0.0012 | 0.0494 | 0.2145 | -0.0056 | 0.2051 | -73.4093 | -4.4491 | 14.8427 | 11 | 0.4758 | 0.0457 | 0.3256 | 0.5651 | 0.1616 | 0.7794 | 0.0103 | -0.0654 | -0.0731 | 0.0563 | 0.0004 | 0.0895 | 0.088 | -0.1104 | -0.0047 | 0.0855 | -0.016 | 0.0126 | 0.0853 | 0.0038 | 0.0892 | -56.3571 | -12.1223 | 14.5817 | 12 | 0.9177 | 0.412 | 0.2589 | 2.2767 | 0.4319 | 0.9201 | 0.0382 | -0.0788 | 0.0351 | 0.2024 | -0.029 | 0.0643 | -0.0191 | -0.0716 | 0.0013 | 0.0806 | 0.0045 | 0.0052 | 0.0916 | -0.0041 | 0.076 | -61.1053 | 2.0586 | 8.1216 |
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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 | chain 'A' and (resid 1 through 20 )A1 - 20 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 21 through 66 )A21 - 66 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 67 through 80 )A67 - 80 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 81 through 148 )A81 - 148 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 149 through 169 )A149 - 169 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 170 through 193 )A170 - 193 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 194 through 214 )A194 - 214 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 215 through 244 )A215 - 244 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 245 through 265 )A245 - 265 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid -2 through 66 ) | B-2 - 66 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 67 through 193 )B67 - 193 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 194 through 265 )B194 - 265 | | | | | | | | | | | | | | | | | | | | | | | |
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