ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155: ???)精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | PHASER | | 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: 3CMJ 解像度: 2.48→61.233 Å / SU ML: 0.29 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 21.41
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2168 | 6369 | 5.02 % |
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Rwork | 0.1588 | - | - |
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obs | 0.1618 | 126790 | 93.89 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 2.48→61.233 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 22392 | 0 | 60 | 1605 | 24057 |
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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_d0.008 | 23166 | X-RAY DIFFRACTION | f_angle_d0.993 | 31578 | X-RAY DIFFRACTION | f_dihedral_angle_d15.298 | 13278 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 3210 | X-RAY DIFFRACTION | f_plane_restr0.006 | 4128 | | | | | |
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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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2.48-2.5082 | 0.2701 | 212 | 0.2157 | 4116 | X-RAY DIFFRACTION | 96 | 2.5082-2.5377 | 0.2862 | 208 | 0.1949 | 4169 | X-RAY DIFFRACTION | 97 | 2.5377-2.5686 | 0.2703 | 208 | 0.1877 | 4078 | X-RAY DIFFRACTION | 96 | 2.5686-2.6012 | 0.2867 | 223 | 0.191 | 4092 | X-RAY DIFFRACTION | 96 | 2.6012-2.6354 | 0.2845 | 240 | 0.1984 | 4067 | X-RAY DIFFRACTION | 96 | 2.6354-2.6715 | 0.275 | 207 | 0.196 | 4117 | X-RAY DIFFRACTION | 96 | 2.6715-2.7097 | 0.2778 | 196 | 0.1874 | 4100 | X-RAY DIFFRACTION | 96 | 2.7097-2.7501 | 0.2441 | 206 | 0.1826 | 4102 | X-RAY DIFFRACTION | 96 | 2.7501-2.7931 | 0.2469 | 199 | 0.1849 | 4084 | X-RAY DIFFRACTION | 95 | 2.7931-2.8389 | 0.2847 | 220 | 0.192 | 4054 | X-RAY DIFFRACTION | 95 | 2.8389-2.8878 | 0.2553 | 200 | 0.1976 | 4057 | X-RAY DIFFRACTION | 95 | 2.8878-2.9403 | 0.3067 | 209 | 0.1926 | 4075 | X-RAY DIFFRACTION | 95 | 2.9403-2.9969 | 0.272 | 185 | 0.1865 | 4097 | X-RAY DIFFRACTION | 95 | 2.9969-3.058 | 0.2435 | 216 | 0.1839 | 4038 | X-RAY DIFFRACTION | 95 | 3.058-3.1245 | 0.2772 | 202 | 0.1843 | 4058 | X-RAY DIFFRACTION | 95 | 3.1245-3.1972 | 0.2676 | 221 | 0.1866 | 4030 | X-RAY DIFFRACTION | 94 | 3.1972-3.2772 | 0.2374 | 208 | 0.1806 | 3971 | X-RAY DIFFRACTION | 94 | 3.2772-3.3658 | 0.2405 | 219 | 0.178 | 3983 | X-RAY DIFFRACTION | 93 | 3.3658-3.4648 | 0.2403 | 233 | 0.1757 | 3974 | X-RAY DIFFRACTION | 94 | 3.4648-3.5766 | 0.2246 | 231 | 0.1609 | 3970 | X-RAY DIFFRACTION | 94 | 3.5766-3.7044 | 0.1949 | 217 | 0.1531 | 3989 | X-RAY DIFFRACTION | 93 | 3.7044-3.8527 | 0.1922 | 210 | 0.1473 | 3930 | X-RAY DIFFRACTION | 93 | 3.8527-4.028 | 0.1964 | 196 | 0.1412 | 3999 | X-RAY DIFFRACTION | 92 | 4.028-4.2404 | 0.1903 | 210 | 0.1293 | 3950 | X-RAY DIFFRACTION | 92 | 4.2404-4.506 | 0.1703 | 248 | 0.1131 | 3887 | X-RAY DIFFRACTION | 92 | 4.506-4.8537 | 0.1421 | 211 | 0.114 | 3966 | X-RAY DIFFRACTION | 92 | 4.8537-5.3419 | 0.1773 | 211 | 0.1197 | 3926 | X-RAY DIFFRACTION | 91 | 5.3419-6.1143 | 0.1723 | 197 | 0.1345 | 3903 | X-RAY DIFFRACTION | 91 | 6.1143-7.701 | 0.1673 | 221 | 0.1368 | 3863 | X-RAY DIFFRACTION | 90 | 7.701-61.2516 | 0.1419 | 205 | 0.1303 | 3776 | X-RAY DIFFRACTION | 87 |
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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 | 0.0591 | -0.0011 | 0.0259 | 0.0486 | -0.0265 | 0.0621 | 0.036 | -0.0986 | 0.0021 | 0.1158 | -0.0382 | 0.0095 | -0.0581 | -0.1253 | -0.2463 | 0.1913 | -0.0305 | 0.0341 | 0.1855 | -0.0045 | 0.0567 | 66.4469 | 2.763 | 26.8126 | 2 | 0.0302 | 0.0031 | 0.0095 | 0.0201 | 0.0035 | 0.0047 | 0.0689 | -0.0061 | -0.028 | 0.0248 | -0.0617 | -0.1019 | 0.0073 | 0.02 | -0.0012 | 0.1865 | -0.0289 | 0.0175 | 0.1778 | 0.0218 | 0.0896 | 83.6748 | 3.2183 | 22.2931 | 3 | 0.0092 | -0.0013 | -0.0026 | 0.0057 | 0.0043 | 0.0032 | -0.0011 | -0.0057 | 0.0311 | 0.0335 | 0.0087 | -0.0535 | -0.088 | 0.0065 | 0 | 0.1558 | -0.049 | 0.0024 | 0.1363 | -0.0052 | 0.1328 | 85.1373 | 12.2609 | 10.0084 | 4 | 0.0898 | 0.065 | 0.0149 | 0.101 | -0.0257 | 0.0237 | 0.0082 | 0.0735 | -0.0353 | -0.0084 | 0.0887 | -0.1055 | -0.0438 | -0.1 | 0.022 | 0.1919 | -0.026 | 0.0259 | 0.1548 | -0.0009 | 0.1075 | 79.787 | 4.4168 | 8.4183 | 5 | 0.0426 | 0.0007 | -0.0304 | 0.0181 | -0.0386 | 0.0609 | -0.0096 | -0.0206 | -0.2056 | 0.0564 | 0.0042 | -0.0501 | 0.1311 | 0.0034 | 0 | 0.1586 | -0.0255 | 0.0175 | 0.1365 | 0.0057 | 0.1971 | 77.9868 | -13.7579 | 22.4869 | 6 | 0.2953 | 0.0212 | -0.0171 | 0.1672 | 0.1369 | 0.2392 | -0.0101 | 0.1895 | 0.1159 | -0.1174 | -0.099 | 0.0779 | -0.1357 | -0.1082 | -0.0691 | 0.1538 | 0.0521 | 0.0384 | 0.1516 | 0.0178 | 0.1164 | 35.8501 | 16.6508 | 63.4372 | 7 | 0.052 | -0.0097 | -0.0166 | 0.0089 | 0.0063 | 0.0221 | -0.0065 | 0.0123 | 0.0069 | -0.032 | -0.0092 | -0.0612 | -0.0275 | 0.0183 | 0.0137 | 0.1426 | 0.0504 | 0.0959 | 0.174 | 0.0155 | 0.0307 | 54.8157 | 5.706 | 68.0191 | 8 | 0.0756 | -0.0416 | 0.0363 | 0.0418 | 0.0003 | 0.0487 | -0.0548 | -0.112 | 0.1317 | 0.0156 | 0.0109 | -0.0212 | -0.1263 | -0.0255 | -0.0052 | 0.1796 | 0.0181 | 0.0391 | 0.1681 | -0.025 | 0.1536 | 46.1151 | 24.1013 | 79.6101 | 9 | 0.0937 | 0.0083 | -0.0707 | 0.1212 | 0.0048 | 0.0588 | 0.0524 | 0.0389 | 0.0445 | -0.0789 | -0.0863 | 0.0817 | -0.0132 | 0.0076 | -0.0433 | 0.108 | 0.0554 | -0.0059 | 0.1456 | -0.0488 | 0.2077 | 5.0963 | 25.2731 | 86.8131 | 10 | 0.0689 | 0.02 | -0.0102 | 0.0113 | 0.018 | 0.0969 | -0.008 | 0.0282 | -0.0562 | -0.0192 | -0.0185 | 0.0674 | 0.0094 | -0.1016 | -0.0323 | 0.0755 | 0.0204 | -0.0388 | 0.172 | -0.0714 | 0.3099 | -12.5561 | 14.5568 | 92.8374 | 11 | 0.0139 | -0.01 | 0.0428 | 0.0664 | -0.0126 | 0.2516 | 0.056 | 0.0059 | -0.1607 | 0.009 | -0.0199 | 0.2091 | 0.0809 | -0.0815 | 0.1103 | 0.1002 | 0.0094 | -0.0073 | 0.1049 | -0.097 | 0.3426 | -8.6912 | 10.8418 | 97.9722 | 12 | 0.0205 | -0.0141 | 0.0194 | 0.0192 | -0.0175 | 0.0187 | 0.0373 | 0.0629 | 0.0059 | -0.1224 | -0.0123 | 0.1032 | 0.0506 | 0.0033 | -0.0001 | 0.2048 | 0.0334 | -0.0608 | 0.2575 | -0.1521 | 0.3374 | -7.8952 | 11.5968 | 76.7442 | 13 | 0.0106 | 0.0356 | -0.0368 | 0.1172 | -0.1282 | 0.1459 | -0.0052 | 0.1603 | -0.0823 | -0.1822 | -0.0419 | 0.1233 | 0.0571 | -0.0015 | -0.1568 | 0.1729 | 0.0576 | -0.1032 | 0.2791 | -0.1632 | 0.3023 | -2.5717 | 13.2531 | 72.0939 | 14 | 0.1186 | -0.0135 | 0.0129 | 0.1113 | 0.0798 | 0.0537 | -0.024 | -0.0148 | -0.1337 | 0.0726 | -0.0164 | -0.0001 | -0.0204 | 0.0148 | -0 | 0.185 | 0.0126 | 0.0139 | 0.1654 | 0.0163 | 0.1739 | 6.8744 | 48.4333 | 122.3116 | 15 | 0.0328 | 0.0154 | -0.0031 | 0.0084 | 0.005 | 0.0224 | -0.0366 | -0.0635 | -0.0043 | 0.0061 | -0.0668 | 0.0411 | -0.0188 | -0.0613 | -0 | 0.2139 | 0.0609 | 0.0191 | 0.1811 | 0.021 | 0.2319 | -10.318 | 53.4018 | 123.3298 | 16 | 0.0797 | 0.0002 | 0.0468 | 0.0358 | -0.012 | 0.0242 | -0.0701 | -0.0298 | 0.0213 | 0.0182 | -0.0536 | 0.1882 | -0.0834 | -0.0236 | -0.0005 | 0.1911 | 0.0275 | -0.027 | 0.1377 | -0.0432 | 0.2129 | -9.4244 | 63.2931 | 113.4471 | 17 | 0.0603 | -0.0232 | 0.0225 | 0.1023 | -0.0136 | 0.0078 | -0.035 | -0.0549 | -0.0587 | 0.119 | 0.0255 | 0.1632 | -0.107 | 0.0054 | 0.0164 | 0.2292 | -0.0145 | 0.0762 | 0.2479 | -0.0661 | 0.2006 | -4.8053 | 61.5757 | 134.4203 | 18 | 0.0235 | -0.0652 | 0.0474 | 0.1931 | -0.1322 | 0.0956 | -0.0589 | -0.1876 | 0.0498 | 0.2298 | -0.019 | 0.0263 | -0.0936 | -0.0523 | -0.0529 | 0.2795 | 0.0059 | 0.0602 | 0.2914 | -0.0421 | 0.1209 | 1.144 | 59.9744 | 138.2368 | 19 | 0.2081 | 0.0027 | 0.205 | 0.0034 | -0.0052 | 0.209 | -0.013 | -0.1815 | -0.0167 | 0.0422 | 0.027 | -0.0249 | 0.0295 | -0.1562 | 0.018 | 0.1966 | 0.0071 | -0.0731 | 0.1583 | -0.001 | 0.2043 | 38.4854 | 53.898 | 140.6039 | 20 | 0.1428 | -0.0048 | 0.0515 | 0.0063 | 0.0006 | 0.071 | -0.0674 | 0.0211 | 0.1057 | -0.0277 | -0.0269 | -0.0526 | -0.0583 | 0.1214 | -0.1204 | 0.2514 | -0.0064 | -0.1578 | 0.1601 | 0.0425 | 0.2649 | 55.851 | 67.6976 | 136.3598 | 21 | 0.0456 | 0.0457 | 0.0138 | 0.0556 | -0.0001 | 0.045 | -0.0528 | 0.0733 | -0.0248 | -0.0201 | -0.013 | -0.0557 | 0.0459 | 0.0134 | -0.0002 | 0.2006 | 0.0222 | -0.0698 | 0.1551 | -0.0146 | 0.2482 | 48.3393 | 49.6905 | 123.4794 | 22 | 0.5631 | 0.0333 | 0.1582 | 0.0987 | -0.0434 | 0.1682 | 0.2599 | -0.2781 | -0.2121 | 0.171 | -0.1062 | 0.0297 | 0.0403 | -0.0276 | 0.3399 | 0.2318 | -0.1587 | 0.0437 | 0.2305 | 0.0205 | 0.1238 | 38.2969 | -24.9111 | 28.8837 | 23 | 0.0822 | -0.079 | -0.0607 | 0.1538 | 0.0743 | 0.0883 | 0.0838 | -0.1238 | -0.069 | 0.0472 | -0.0922 | 0.2885 | 0.0312 | -0.0727 | -0.0118 | 0.2523 | -0.1417 | -0.0363 | 0.2324 | 0.0376 | 0.3456 | 20.228 | -28.2798 | 16.1265 | 24 | 0.0343 | -0.02 | -0.0042 | 0.0091 | 0.0071 | 0.0101 | 0.0384 | -0.1297 | 0.08 | 0.0693 | -0.0643 | 0.1973 | -0.0068 | -0.0823 | -0.1509 | 0.0482 | -0.0869 | 0.2245 | 0.2502 | -0.1366 | 0.2451 | 26.2764 | -8.3259 | 26.9612 |
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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 1 through 210 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 211 through 233 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 234 through 270 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 271 through 341 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 342 through 461 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 1 through 210 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 211 through 341 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 342 through 461 )9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resid 1 through 210 )10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resid 211 through 247 )11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 248 through 341 )12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 342 through 385 )13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 386 through 461 )14 | X-RAY DIFFRACTION | 14 | chain 'D' and (resid 1 through 210 )15 | X-RAY DIFFRACTION | 15 | chain 'D' and (resid 211 through 233 )16 | X-RAY DIFFRACTION | 16 | chain 'D' | | | | | | | | | | | | | | | |
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