ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | dev_1888精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.611→38.814 Å / SU ML: 0.13 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 14.51 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1614 | 7523 | 5.02 % |
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Rwork | 0.1328 | - | - |
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obs | 0.1342 | 149872 | 99.78 % |
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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: 1.611→38.814 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9269 | 0 | 42 | 1616 | 10927 |
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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_d0.009 | 9736 | X-RAY DIFFRACTION | f_angle_d1.331 | 13334 | X-RAY DIFFRACTION | f_dihedral_angle_d12.871 | 3526 | X-RAY DIFFRACTION | f_chiral_restr0.05 | 1445 | X-RAY DIFFRACTION | f_plane_restr0.007 | 1758 | | | | | |
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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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1.6112-1.6296 | 0.2194 | 253 | 0.191 | 4435 | X-RAY DIFFRACTION | 95 | 1.6296-1.6487 | 0.1975 | 224 | 0.181 | 4725 | X-RAY DIFFRACTION | 100 | 1.6487-1.6688 | 0.2242 | 282 | 0.1783 | 4635 | X-RAY DIFFRACTION | 100 | 1.6688-1.69 | 0.2226 | 206 | 0.1751 | 4767 | X-RAY DIFFRACTION | 100 | 1.69-1.7122 | 0.2247 | 251 | 0.1611 | 4714 | X-RAY DIFFRACTION | 100 | 1.7122-1.7357 | 0.1908 | 269 | 0.1582 | 4648 | X-RAY DIFFRACTION | 100 | 1.7357-1.7605 | 0.2146 | 236 | 0.1507 | 4743 | X-RAY DIFFRACTION | 100 | 1.7605-1.7867 | 0.1909 | 261 | 0.1465 | 4679 | X-RAY DIFFRACTION | 100 | 1.7867-1.8146 | 0.173 | 258 | 0.1387 | 4703 | X-RAY DIFFRACTION | 100 | 1.8146-1.8444 | 0.1735 | 229 | 0.1379 | 4763 | X-RAY DIFFRACTION | 100 | 1.8444-1.8762 | 0.1747 | 225 | 0.1338 | 4748 | X-RAY DIFFRACTION | 100 | 1.8762-1.9103 | 0.1576 | 273 | 0.1336 | 4709 | X-RAY DIFFRACTION | 100 | 1.9103-1.9471 | 0.1588 | 265 | 0.1293 | 4698 | X-RAY DIFFRACTION | 100 | 1.9471-1.9868 | 0.1534 | 253 | 0.1239 | 4701 | X-RAY DIFFRACTION | 100 | 1.9868-2.03 | 0.1542 | 282 | 0.1186 | 4721 | X-RAY DIFFRACTION | 100 | 2.03-2.0772 | 0.157 | 233 | 0.1213 | 4772 | X-RAY DIFFRACTION | 100 | 2.0772-2.1292 | 0.16 | 232 | 0.1216 | 4712 | X-RAY DIFFRACTION | 100 | 2.1292-2.1867 | 0.1372 | 240 | 0.1172 | 4729 | X-RAY DIFFRACTION | 100 | 2.1867-2.2511 | 0.14 | 273 | 0.1155 | 4744 | X-RAY DIFFRACTION | 100 | 2.2511-2.3237 | 0.162 | 231 | 0.1168 | 4801 | X-RAY DIFFRACTION | 100 | 2.3237-2.4068 | 0.136 | 245 | 0.1162 | 4718 | X-RAY DIFFRACTION | 100 | 2.4068-2.5031 | 0.1514 | 255 | 0.1168 | 4749 | X-RAY DIFFRACTION | 100 | 2.5031-2.617 | 0.1473 | 266 | 0.1197 | 4764 | X-RAY DIFFRACTION | 100 | 2.617-2.7549 | 0.1471 | 245 | 0.1192 | 4781 | X-RAY DIFFRACTION | 100 | 2.7549-2.9275 | 0.1615 | 257 | 0.1253 | 4807 | X-RAY DIFFRACTION | 100 | 2.9275-3.1534 | 0.1622 | 239 | 0.1271 | 4786 | X-RAY DIFFRACTION | 100 | 3.1534-3.4706 | 0.1395 | 270 | 0.1287 | 4790 | X-RAY DIFFRACTION | 100 | 3.4706-3.9724 | 0.1526 | 255 | 0.1282 | 4853 | X-RAY DIFFRACTION | 100 | 3.9724-5.0031 | 0.1461 | 269 | 0.1263 | 4897 | X-RAY DIFFRACTION | 100 | 5.0031-38.8257 | 0.1956 | 246 | 0.1798 | 5057 | 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 | 0.7695 | 0.0875 | -0.0041 | 0.3947 | -0.119 | 0.696 | -0.0097 | 0.0138 | -0.0369 | 0.0013 | 0.0096 | -0.0503 | 0.0014 | 0.0976 | -0.0003 | 0.1046 | -0.0003 | -0.0025 | 0.0648 | -0.0142 | 0.0999 | 74.2771 | 10.0441 | 86.8638 | 2 | 5.4749 | -0.5236 | 0.0648 | 0.6791 | -1.2604 | 2.4356 | -0.0407 | 0.0039 | 0.4107 | 0.1837 | 0.0018 | -0.0231 | -0.2428 | -0.2336 | 0.028 | 0.1491 | 0.0046 | 0.0004 | 0.1496 | -0.0063 | 0.1661 | 45.1352 | 21.6329 | 109.6504 | 3 | 0.3589 | -0.0158 | -0.1307 | 0.2323 | 0.0392 | 0.5565 | -0.0174 | -0.0076 | -0.0398 | -0.017 | 0.0172 | 0.0063 | 0.0664 | 0.0125 | 0.0025 | 0.0923 | -0.0006 | -0.0015 | 0.0876 | 0.0043 | 0.0934 | 73.5036 | 3.1524 | 91.3425 | 4 | 1.0109 | 0.1809 | 0.1124 | 0.8885 | 0.3552 | 0.6974 | 0.0035 | -0.0321 | -0.0852 | -0.0173 | -0.0043 | -0.0057 | 0.0783 | -0.0088 | 0.0032 | 0.0835 | -0.0085 | 0.0074 | 0.0734 | 0.0103 | 0.0705 | 70.8202 | 5.0332 | 88.0173 | 5 | 0.9298 | -0.1907 | -0.3507 | 0.1869 | 0.0116 | 1.0214 | 0.0125 | 0.068 | -0.0236 | -0.003 | -0.0009 | 0.0197 | -0.004 | -0.0433 | -0.0277 | 0.0893 | 0.006 | -0.0104 | 0.0419 | -0.0038 | 0.0995 | 62.9371 | 12.816 | 130.2489 | 6 | 0.4347 | -0.0452 | -0.0786 | 0.4361 | -0.1201 | 0.4958 | -0.0069 | 0.0102 | -0.0597 | 0.0093 | -0.0001 | 0.0275 | 0.0558 | -0.037 | 0.0074 | 0.0817 | -0.0034 | 0.0049 | 0.0877 | -0.0045 | 0.0882 | 56.443 | 2.8211 | 133.0768 | 7 | 0.8664 | 0.0989 | 0.2476 | 0.2072 | 0.0134 | 0.601 | 0.0122 | -0.0669 | -0.022 | -0.0159 | 0.0039 | 0.0089 | 0.003 | -0.002 | -0.0286 | 0.1145 | -0.0015 | 0.0009 | 0.0617 | -0.0019 | 0.0973 | 62.7193 | 17.9686 | 94.1967 | 8 | 0.1881 | -0.1277 | 0.0329 | 0.4176 | -0.1799 | 0.4294 | -0.0024 | -0.0177 | 0.0168 | -0.0073 | 0.0149 | 0.0071 | -0.0482 | -0.031 | -0.0092 | 0.0956 | -0.0017 | -0.0114 | 0.0978 | -0.0012 | 0.0946 | 52.4185 | 29.4316 | 93.4806 | 9 | 0.9296 | 0.151 | -0.229 | 0.9375 | -0.3845 | 0.6432 | 0.0404 | -0.016 | 0.071 | -0.0344 | -0.0209 | 0.0233 | -0.0544 | -0.0109 | -0.0145 | 0.0939 | -0.0073 | -0.0113 | 0.0824 | -0.0054 | 0.076 | 55.0227 | 27.7066 | 89.0401 | 10 | 0.8231 | -0.016 | 0.3195 | 0.2081 | -0.1181 | 0.8166 | 0.0122 | 0.0596 | -0.0225 | 0.0014 | -0.0078 | -0.0009 | 0.004 | 0.0212 | -0.0132 | 0.0986 | 0.0074 | 0.0046 | 0.0598 | -0.0085 | 0.1021 | 65.9314 | 17.6342 | 129.7796 | 11 | 0.3318 | 0.0443 | 0.0057 | 0.4821 | 0.1455 | 0.5645 | -0.0004 | -0.0073 | 0.0467 | 0.0209 | -0.0045 | -0.0219 | -0.0678 | 0.0338 | 0.0043 | 0.0831 | -0.0025 | -0.0103 | 0.0859 | 0.0034 | 0.0883 | 74.9089 | 28.3638 | 132.0223 |
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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 28 through 90 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 91 through 118 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 119 through 258 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 259 through 341 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 28 through 118 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 119 through 341 )7 | X-RAY DIFFRACTION | 7 | chain 'C' and (resid 34 through 118 )8 | X-RAY DIFFRACTION | 8 | chain 'C' and (resid 119 through 257 )9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resid 258 through 341 )10 | X-RAY DIFFRACTION | 10 | chain 'D' and (resid 34 through 118 )11 | X-RAY DIFFRACTION | 11 | chain 'D' and (resid 119 through 341 ) | | | | | | | | | | |
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