ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.13_2998: ???)精密化 | XDS | | データ削減 | XDS | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 解像度: 1.5→44.698 Å / SU ML: 0.15 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 18.28
| Rfactor | 反射数 | %反射 |
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Rfree | 0.187 | 2000 | 2.72 % |
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Rwork | 0.1749 | - | - |
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obs | 0.1752 | 73616 | 99.98 % |
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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: 1.5→44.698 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3282 | 0 | 0 | 530 | 3812 |
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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 | 3367 | X-RAY DIFFRACTION | f_angle_d0.899 | 4591 | X-RAY DIFFRACTION | f_dihedral_angle_d19.849 | 1213 | X-RAY DIFFRACTION | f_chiral_restr0.059 | 515 | X-RAY DIFFRACTION | f_plane_restr0.006 | 586 | | | | | |
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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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1.5-1.5375 | 0.316 | 141 | 0.2677 | 5050 | X-RAY DIFFRACTION | 100 | 1.5375-1.5791 | 0.2448 | 141 | 0.246 | 5031 | X-RAY DIFFRACTION | 100 | 1.5791-1.6256 | 0.2552 | 140 | 0.2331 | 5034 | X-RAY DIFFRACTION | 100 | 1.6256-1.678 | 0.2389 | 141 | 0.2238 | 5046 | X-RAY DIFFRACTION | 100 | 1.678-1.738 | 0.2429 | 142 | 0.2165 | 5108 | X-RAY DIFFRACTION | 100 | 1.738-1.8076 | 0.2389 | 143 | 0.1976 | 5079 | X-RAY DIFFRACTION | 100 | 1.8076-1.8899 | 0.1986 | 141 | 0.1856 | 5044 | X-RAY DIFFRACTION | 100 | 1.8899-1.9895 | 0.1844 | 142 | 0.1712 | 5108 | X-RAY DIFFRACTION | 100 | 1.9895-2.1141 | 0.1757 | 142 | 0.1721 | 5073 | X-RAY DIFFRACTION | 100 | 2.1141-2.2774 | 0.1897 | 143 | 0.1703 | 5120 | X-RAY DIFFRACTION | 100 | 2.2774-2.5065 | 0.2225 | 144 | 0.182 | 5158 | X-RAY DIFFRACTION | 100 | 2.5065-2.8692 | 0.211 | 143 | 0.1824 | 5136 | X-RAY DIFFRACTION | 100 | 2.8692-3.6146 | 0.1636 | 145 | 0.162 | 5203 | X-RAY DIFFRACTION | 100 | 3.6146-44.718 | 0.1476 | 152 | 0.1515 | 5426 | 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 | 0.0197 | 0.008 | -0.0337 | 0.0109 | 0.0193 | 0.0262 | -0.1076 | -0.0289 | -0.007 | 0.0776 | 0.0335 | 0.1399 | 0.2903 | -0.0765 | 0 | 0.1648 | -0.0045 | -0.0044 | 0.1315 | -0.0267 | 0.1911 | -1.8968 | -4.9689 | 1.4674 | 2 | 0.029 | -0.0342 | -0.0244 | 0.0271 | -0.0127 | 0.0241 | 0.0499 | 0.0208 | 0.086 | -0.212 | -0.137 | -0.0416 | 0.0777 | 0.0954 | 0 | 0.122 | 0.0077 | -0.042 | 0.1089 | -0.0635 | 0.0943 | -1.0554 | 0.8694 | -7.0437 | 3 | 0.0054 | -0.0141 | 0.0108 | 0.0142 | 0.0003 | 0.0088 | 0.08 | 0.0398 | -0.1784 | -0.2166 | -0.0733 | 0.1046 | 0.1827 | -0.0368 | -0 | 0.2696 | 0.1336 | 0.0641 | -0.2201 | -0.4453 | -0.2141 | 2.592 | -7.1555 | -10.9942 | 4 | 0.0234 | -0.032 | -0.0734 | 0.0449 | 0.0423 | 0.0879 | -0.0646 | 0.0831 | -0.0394 | -0.0925 | 0.0317 | 0.0264 | 0.0687 | 0.0619 | 0 | 0.1324 | 0.0066 | -0.0181 | 0.1134 | -0.0294 | 0.0964 | 0.7645 | -0.624 | -2.4568 | 5 | -0.01 | -0.0113 | -0.0325 | 0.0042 | -0.0357 | 0.0364 | -0.0252 | -0.0024 | 0.0438 | 0.0892 | -0.0349 | -0.0601 | 0.0267 | 0.0003 | 0 | 0.0831 | 0.0116 | -0.0045 | 0.0634 | 0.0014 | 0.1061 | -2.6053 | 10.9142 | 27.8245 | 6 | 0.0092 | 0.0086 | 0.0001 | 0.0157 | 0.0186 | 0.0285 | -0.0358 | 0.0925 | 0.0131 | -0.0394 | -0.0042 | 0.0248 | 0.0869 | -0.0063 | 0 | 0.0975 | 0.0081 | -0.0034 | 0.0913 | 0.0108 | 0.1144 | -7.052 | 5.1773 | 19.4214 | 7 | 0.0039 | 0.0018 | -0.0016 | 0.0008 | 0.0004 | -0.0024 | -0.0826 | -0.0321 | -0.0338 | -0.1313 | -0.0988 | -0.1357 | -0.058 | 0.0441 | 0 | 0.0742 | 0.008 | 0.0439 | 0.1297 | 0.0363 | 0.1817 | 9.3624 | 6.2866 | 17.1993 | 8 | 0.0054 | 0.0059 | 0.0158 | 0.0069 | 0.0052 | 0.0167 | -0.0054 | 0.0044 | -0.0518 | -0.0574 | -0.0056 | 0.0637 | -0.0744 | -0.0441 | 0 | 0.0828 | 0.0052 | 0.0002 | 0.1006 | 0.0109 | 0.1154 | -12.788 | 14.6549 | 27.5714 | 9 | 0.0048 | -0.003 | 0.0055 | -0.0089 | 0.0049 | 0.0038 | 0.0769 | -0.0257 | -0.0422 | -0.0564 | 0.0264 | 0.0426 | 0.0442 | -0.0341 | -0 | 0.0764 | -0.0053 | 0.0053 | 0.0645 | 0.0123 | 0.1304 | -10.6728 | 3.6944 | 26.0121 | 10 | 0.023 | 0.009 | 0.0168 | 0.0083 | -0.0025 | 0.0092 | 0.0109 | -0.107 | -0.0901 | -0.0233 | 0.1626 | 0.0231 | 0.0616 | -0.1586 | 0 | 0.1681 | 0.0003 | 0.0069 | 0.0525 | 0.0007 | 0.1303 | -7.6435 | 1.7674 | 28.6627 | 11 | 0.1559 | -0.0021 | 0.0265 | 0.1056 | -0.1226 | 0.125 | -0.0195 | 0.2309 | 0.2378 | 0.4661 | -0.0194 | -0.2156 | 0.2761 | -0.1006 | -0 | -0.033 | -0.0006 | 0.0351 | 0.182 | 0.0162 | 0.0677 | -2.555 | 18.0385 | -10.8079 | 12 | 0.0298 | -0.0172 | 0.0249 | 0.2392 | 0.089 | 0.1052 | 0.0338 | 0.059 | -0.061 | 0.0087 | 0.055 | -0.0218 | 0.0147 | 0.0318 | -0 | 0.1075 | 0.0025 | -0.0351 | 0.0674 | 0.0136 | 0.1053 | 4.4472 | 19.4086 | 29.4563 |
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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 'L' and (resid 1 through 25 )2 | X-RAY DIFFRACTION | 2 | chain 'L' and (resid 26 through 48 )3 | X-RAY DIFFRACTION | 3 | chain 'L' and (resid 49 through 68 )4 | X-RAY DIFFRACTION | 4 | chain 'L' and (resid 69 through 106A)5 | X-RAY DIFFRACTION | 5 | chain 'L' and (resid 107 through 137 )6 | X-RAY DIFFRACTION | 6 | chain 'L' and (resid 138 through 161 )7 | X-RAY DIFFRACTION | 7 | chain 'L' and (resid 162 through 173 )8 | X-RAY DIFFRACTION | 8 | chain 'L' and (resid 174 through 187 )9 | X-RAY DIFFRACTION | 9 | chain 'L' and (resid 188 through 197 )10 | X-RAY DIFFRACTION | 10 | chain 'L' and (resid 198 through 210 )11 | X-RAY DIFFRACTION | 11 | chain 'H' and (resid 1 through 111 )12 | X-RAY DIFFRACTION | 12 | chain 'H' and (resid 112 through 214 ) | | | | | | | | | | | |
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