ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.8.2_1309精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHELXCD | | 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: 1.804→35.327 Å / SU ML: 0.15 / 交差検証法: FREE R-VALUE / σ(F): 1.39 / 位相誤差: 20.24
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1963 | 765 | 5.01 % |
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Rwork | 0.1668 | - | - |
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obs | 0.1683 | 15269 | 99.21 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.804→35.327 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1268 | 0 | 0 | 221 | 1489 |
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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 | 1316 | X-RAY DIFFRACTION | f_angle_d0.963 | 1785 | X-RAY DIFFRACTION | f_dihedral_angle_d14.539 | 493 | X-RAY DIFFRACTION | f_chiral_restr0.069 | 187 | X-RAY DIFFRACTION | f_plane_restr0.004 | 229 | | | | | |
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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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1.8036-1.9429 | 0.2315 | 132 | 0.1712 | 2872 | X-RAY DIFFRACTION | 98 | 1.9429-2.1384 | 0.2043 | 152 | 0.1612 | 2891 | X-RAY DIFFRACTION | 100 | 2.1384-2.4477 | 0.2346 | 171 | 0.1713 | 2901 | X-RAY DIFFRACTION | 100 | 2.4477-3.0836 | 0.1936 | 159 | 0.1771 | 2886 | X-RAY DIFFRACTION | 100 | 3.0836-35.3339 | 0.1731 | 151 | 0.1603 | 2954 | X-RAY DIFFRACTION | 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 | 1.6913 | 0.0459 | 0.0644 | 2.5999 | 0.3193 | 1.5118 | 0.1121 | -0.1359 | -0.1628 | 0.2046 | -0.0418 | -0.0637 | 0.1457 | 0.1511 | -0.0656 | 0.0918 | 0.0136 | -0.0106 | 0.1083 | -0.0095 | 0.1026 | 16.6368 | 32.2238 | 13.9414 | 2 | 1.8575 | 1.0496 | -0.3401 | 2.2087 | -0.9188 | 0.686 | 0.0897 | -0.1945 | -0.0459 | 0.3764 | -0.1346 | 0.0848 | -0.1425 | 0.0447 | -0.0188 | 0.1501 | -0.0118 | -0.0214 | 0.1047 | 0.0068 | 0.0973 | 10.5657 | 30.9351 | 19.6864 | 3 | 1.0416 | 0.3127 | 0.3818 | 6.6137 | -0.0192 | 1.0394 | -0.0332 | 0.118 | -0.0554 | -0.4453 | 0.1534 | 0.4935 | -0.0471 | -0.0313 | -0.1068 | 0.1186 | -0.0029 | 0.0313 | 0.148 | 0.0222 | 0.2001 | 0.5213 | 29.6249 | 14.264 | 4 | 2.0699 | 0.0774 | -0.0536 | 1.7383 | -0.2232 | 2.0778 | -0.0236 | 0.3515 | -0.2381 | -0.2084 | -0.0858 | 0.0732 | 0.3602 | -0.1819 | 0.0302 | 0.1485 | -0.0088 | 0.0159 | 0.162 | -0.0367 | 0.1026 | 9.2921 | 32.1351 | 3.0689 | 5 | 2.2951 | 0.7356 | -0.0842 | 1.7165 | -0.5132 | 3.5794 | 0.1375 | 0.1751 | -1.2571 | -0.4373 | 0.0568 | -0.0877 | 1.2874 | 0.235 | 0.0941 | 0.393 | -0.0138 | -0.0495 | 0.2592 | -0.0483 | 0.4792 | 1.2613 | 24.5751 | 4.3396 | 6 | 3.8803 | 1.0673 | 0.4851 | 0.7572 | -0.1431 | 0.4509 | 0.0053 | 0.4156 | 0.3028 | 0.016 | 0.0404 | 0.1447 | -0.0203 | -0.0613 | -0.0357 | 0.1121 | 0.0132 | 0.0002 | 0.1469 | 0.0146 | 0.1426 | 2.9816 | 40.1233 | 4.8499 | 7 | 1.6638 | 0.6964 | 0.4533 | 0.7767 | 0.162 | 0.7653 | -0.1851 | 0.5213 | 0.0634 | -0.3188 | 0.1838 | -0.0146 | -0.1775 | -0.0952 | 0.0008 | 0.1925 | 0.0141 | 0.0097 | 0.2759 | 0.0108 | 0.1236 | 14.872 | 37.6296 | -2.3215 | 8 | 3.9069 | -1.2641 | -1.5909 | 1.9483 | 0.8203 | 2.2564 | 0.0802 | -0.0805 | 0.3484 | -0.0859 | -0.036 | -0.137 | -0.3197 | 0.1324 | -0.073 | 0.1451 | -0.0298 | 0.0068 | 0.0976 | -0.0154 | 0.1061 | 19.9158 | 45.5902 | 10.2341 | 9 | 0.6506 | -1.3581 | -0.0447 | 3.3855 | 0.0449 | 0.0077 | 0.0702 | 0.6425 | 0.0826 | -0.4883 | -0.272 | -0.2288 | -0.6057 | -0.5606 | 0.0901 | 0.3551 | 0.0901 | -0.0081 | 0.2944 | -0.0452 | 0.2255 | 5.9084 | 55.9938 | 10.752 |
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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 (resseq 1:29)2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resseq 30:42)3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resseq 43:56)4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resseq 57:74)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resseq 75:87)6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resseq 88:103)7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resseq 104:129)8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resseq 130:142)9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resseq 143:150) | | | | | | | | |
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