| Software | | Name | Version | Classification |
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| PHENIX | (1.21.2_5419: ???)refinement| Aimless | | data scaling| XDS | | data reduction| PHASER | | phasing | | | | |
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| Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.71→73.66 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.91 / Phase error: 19.28 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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| Rfree | 0.1961 | 8797 | 5.01 % |
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| Rwork | 0.166 | - | - |
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| obs | 0.1675 | 91776 | 99.61 % |
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| Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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| Refinement step | Cycle: LAST / Resolution: 1.71→73.66 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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| Num. atoms | 6551 | 0 | 49 | 935 | 7535 |
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| Refine LS restraints | | Refine-ID | Type | Dev ideal | Number |
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| X-RAY DIFFRACTION | f_bond_d| 0.004 | 6903 | | X-RAY DIFFRACTION | f_angle_d| 0.644 | 9410 | | X-RAY DIFFRACTION | f_dihedral_angle_d| 12.18 | 2465 | | X-RAY DIFFRACTION | f_chiral_restr| 0.047 | 1057 | | X-RAY DIFFRACTION | f_plane_restr| 0.006 | 1225 | | | | | |
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| LS refinement shell | | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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| 1.71-1.73 | 0.3143 | 313 | 0.2818 | 5565 | X-RAY DIFFRACTION | 100 | | 1.73-1.75 | 0.2999 | 320 | 0.2679 | 5540 | X-RAY DIFFRACTION | 100 | | 1.75-1.77 | 0.2551 | 276 | 0.2587 | 5570 | X-RAY DIFFRACTION | 100 | | 1.77-1.8 | 0.288 | 305 | 0.2357 | 5594 | X-RAY DIFFRACTION | 100 | | 1.8-1.82 | 0.2844 | 282 | 0.2316 | 5549 | X-RAY DIFFRACTION | 100 | | 1.82-1.85 | 0.2634 | 253 | 0.2237 | 5602 | X-RAY DIFFRACTION | 100 | | 1.85-1.87 | 0.2283 | 287 | 0.2036 | 5588 | X-RAY DIFFRACTION | 100 | | 1.87-1.9 | 0.2384 | 327 | 0.196 | 5560 | X-RAY DIFFRACTION | 100 | | 1.9-1.93 | 0.1944 | 309 | 0.1823 | 5520 | X-RAY DIFFRACTION | 100 | | 1.93-1.96 | 0.2038 | 307 | 0.1763 | 5612 | X-RAY DIFFRACTION | 100 | | 1.96-1.99 | 0.2007 | 293 | 0.1764 | 5533 | X-RAY DIFFRACTION | 100 | | 1.99-2.03 | 0.2052 | 305 | 0.1844 | 5586 | X-RAY DIFFRACTION | 100 | | 2.03-2.07 | 0.2098 | 287 | 0.1859 | 5544 | X-RAY DIFFRACTION | 100 | | 2.07-2.11 | 0.2279 | 327 | 0.1815 | 5558 | X-RAY DIFFRACTION | 100 | | 2.11-2.16 | 0.2219 | 277 | 0.1647 | 5599 | X-RAY DIFFRACTION | 100 | | 2.16-2.21 | 0.1923 | 230 | 0.1616 | 5556 | X-RAY DIFFRACTION | 100 | | 2.21-2.26 | 0.224 | 296 | 0.1599 | 5640 | X-RAY DIFFRACTION | 100 | | 2.26-2.32 | 0.1761 | 253 | 0.1576 | 5556 | X-RAY DIFFRACTION | 100 | | 2.32-2.39 | 0.181 | 317 | 0.1551 | 5560 | X-RAY DIFFRACTION | 100 | | 2.39-2.47 | 0.1918 | 275 | 0.157 | 5586 | X-RAY DIFFRACTION | 100 | | 2.47-2.56 | 0.17 | 277 | 0.1555 | 5572 | X-RAY DIFFRACTION | 100 | | 2.56-2.66 | 0.1883 | 336 | 0.1609 | 5551 | X-RAY DIFFRACTION | 100 | | 2.66-2.78 | 0.2041 | 294 | 0.166 | 5516 | X-RAY DIFFRACTION | 100 | | 2.78-2.93 | 0.189 | 302 | 0.1594 | 5517 | X-RAY DIFFRACTION | 100 | | 2.93-3.11 | 0.2031 | 287 | 0.1637 | 5555 | X-RAY DIFFRACTION | 99 | | 3.11-3.35 | 0.1977 | 275 | 0.1617 | 5559 | X-RAY DIFFRACTION | 99 | | 3.35-3.69 | 0.1683 | 355 | 0.1466 | 5374 | X-RAY DIFFRACTION | 98 | | 3.69-4.22 | 0.1702 | 278 | 0.1366 | 5532 | X-RAY DIFFRACTION | 99 | | 4.22-5.32 | 0.1656 | 280 | 0.124 | 5552 | X-RAY DIFFRACTION | 99 | | 5.32-73.66 | 0.1728 | 274 | 0.1828 | 5520 | X-RAY DIFFRACTION | 99 |
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| Refinement TLS params. | Method: 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 | 0.4982 | -0.2188 | -0.2391 | 0.8475 | -0.0293 | 0.6936 | 0.0669 | -0.0463 | 0.0608 | 0.183 | -0.2863 | 0.337 | 0.2621 | -0.3341 | -0.0363 | 0.1664 | 0.0001 | -0.0197 | 0.2435 | -0.0554 | 0.2138 | -42.9301 | 14.2863 | -30.966 | | 2 | 1.0892 | 0.7875 | 0.5364 | 2.0035 | -0.1234 | 1.3226 | 0.0498 | 0.1486 | 0.0609 | -0.1691 | -0.1851 | 0.2343 | -0.1557 | -0.1614 | -0.001 | 0.1516 | 0.0572 | -0.0284 | 0.1917 | -0.0526 | 0.1739 | -41.6889 | 26.5584 | -31.5681 | | 3 | 0.4707 | 0.3598 | 0.2666 | 1.1713 | -0.1545 | 0.2628 | 0.2618 | 0.0606 | 0.024 | -0.2091 | -0.3691 | 0.3655 | -0.3298 | -0.1048 | -0.0063 | 0.1536 | 0.0385 | -0.036 | 0.2495 | -0.076 | 0.2123 | -45.6404 | 20.4407 | -34.8875 | | 4 | 0.3718 | 0.109 | -0.0441 | 0.3826 | -0.0802 | 0.3548 | 0.1394 | -0.0953 | 0.2014 | 0.0493 | -0.0843 | 0.0189 | -0.2508 | -0.07 | -0.0076 | 0.1839 | 0.0323 | -0.0034 | 0.1687 | -0.0336 | 0.1792 | -35.1843 | 29.3971 | -26.8271 | | 5 | 0.1916 | -0.5168 | 0.0007 | 0.8923 | -0.4242 | 0.1516 | 0.0797 | -0.0034 | -0.0301 | 0.0396 | -0.0512 | 0.0696 | -0.0291 | -0.0628 | 0 | 0.1218 | -0.0086 | -0.025 | 0.2006 | -0.0101 | 0.1135 | -36.5849 | 8.007 | -30.5425 | | 6 | 0.51 | -0.1257 | 0.216 | 0.8402 | -0.0532 | 0.8014 | -0.0189 | 0.1023 | -0.0199 | 0.0661 | -0.002 | -0.0097 | 0.0606 | 0.0045 | 0 | 0.0993 | -0.0089 | 0.0084 | 0.1546 | -0.013 | 0.0831 | -27.8531 | -4.7258 | -22.1249 | | 7 | 0.904 | -0.2259 | -0.202 | 0.4776 | -0.1134 | 0.436 | -0.0335 | 0.21 | -0.1204 | 0.0952 | -0.0663 | 0.0145 | 0.2839 | -0.0641 | -0.0575 | 0.0955 | -0.0229 | 0.0061 | 0.1719 | -0.0327 | 0.0873 | -26.9185 | -0.1138 | -27.7909 | | 8 | 0.3688 | 0.2127 | -0.0687 | 0.1696 | 0.1532 | 0.7619 | -0.0606 | 0.0471 | -0.0691 | 0.0483 | 0.0706 | 0.0262 | -0.078 | -0.1565 | 0 | 0.1397 | 0.0013 | 0.003 | 0.1841 | -0.0112 | 0.1367 | -29.3453 | -3.5996 | -18.3546 | | 9 | 1.677 | 0.1826 | -0.2356 | 0.0874 | 0.3473 | 3.0173 | -0.0577 | -0.017 | -0.599 | 0.0364 | 0.1377 | 0.4244 | 0.6822 | -0.4617 | -0.2119 | 0.1812 | -0.1033 | 0.0005 | 0.2919 | 0.0056 | 0.2579 | -33.6396 | -11.3849 | -17.2585 | | 10 | 0.3005 | 0.3865 | -0.1078 | 0.7742 | 0.1653 | 0.344 | 0.0741 | 0.0422 | -0.1414 | -0.1507 | 0.0356 | -0.0902 | -0.0948 | -0.0133 | -0 | 0.1771 | -0.0015 | 0.0438 | 0.2007 | 0.0387 | 0.2368 | -15.9367 | 25.1701 | -36.0298 | | 11 | 0.4354 | 0.3326 | -0.2142 | 0.9733 | 0.1128 | 0.5474 | 0.1485 | 0.0692 | 0.1367 | -0.0335 | -0.033 | -0.4046 | -0.228 | 0.1311 | 0.0182 | 0.2061 | -0.0153 | 0.0262 | 0.1626 | -0.0026 | 0.2732 | -17.459 | 30.267 | -30.9676 | | 12 | 1.5524 | -0.5863 | -0.1224 | 0.5837 | 0.4688 | 0.4434 | 0.0229 | -0.2582 | 0.137 | 0.4437 | 0.0298 | -0.3489 | -0.2417 | 0.0628 | 0 | 0.2783 | -0.0482 | -0.0473 | 0.1871 | -0.0276 | 0.2925 | -19.7116 | 29.2785 | -24.1864 | | 13 | 0.3608 | 0.0173 | -0.2295 | 0.5323 | -0.108 | 0.2434 | -0.0411 | -0.0231 | 0.2079 | 0.2793 | 0.0189 | -0.3951 | -0.3015 | 0.1392 | 0.0018 | 0.1863 | -0.0122 | -0.0359 | 0.1501 | -0.0094 | 0.2176 | -17.2074 | 22.9052 | -25.6734 | | 14 | 0.5534 | -0.117 | -0.1586 | 0.8173 | 0.2934 | 0.1846 | -0.0171 | 0.345 | 0.1059 | 0.0698 | 0.0561 | 0.4604 | -0.2412 | -0.0779 | -0.0052 | 0.258 | 0.0417 | 0.0403 | 0.2045 | 0.0807 | 0.2277 | -28.65 | 33.6522 | -36.2533 | | 15 | 0.1687 | -0.253 | -0.1012 | 0.2828 | 0.0323 | 0.1713 | -0.0784 | -0.1357 | 0.2528 | -0.0911 | 0.0417 | -0.1779 | -0.0423 | -0.0029 | 0.0015 | 0.103 | -0.0124 | -0.0258 | 0.1744 | -0.0074 | 0.2204 | -9.1179 | 10.152 | -26.3473 | | 16 | 0.3847 | -0.3062 | 0.186 | 0.4538 | -0.1893 | 0.7135 | 0.1968 | -0.3397 | -0.3779 | 0.2175 | -0.1229 | 0.0099 | 0.182 | -0.2899 | -0.0016 | 0.1281 | -0.0284 | 0.0157 | 0.1582 | -0.0009 | 0.1508 | -25.6052 | -14.4159 | -25.1436 | | 17 | 1.521 | 0.3089 | -0.3215 | 1.0669 | -0.6769 | 0.8658 | -0.0786 | 0.1503 | -0.0766 | -0.2059 | 0.0256 | -0.1238 | 0.1406 | -0.0281 | 0.0004 | 0.1123 | -0.008 | 0.002 | 0.1516 | -0.0089 | 0.0907 | -16.0602 | -4.621 | -30.7041 | | 18 | 0.3195 | -0.3421 | 0.1035 | 0.3608 | -0.0297 | 0.5479 | 0.012 | 0.1143 | -0.2437 | -0.0735 | -0.0295 | 0.2109 | 0.2975 | -0.2807 | -0.0128 | 0.2346 | -0.068 | -0.0215 | 0.2167 | -0.039 | 0.1949 | -25.2072 | -16.6738 | -33.9182 | | 19 | 0.3855 | 0.0138 | 0.4948 | 1.1752 | 0.3452 | 0.6844 | -0.0164 | 0.0352 | -0.2936 | 0.051 | 0.0465 | -0.2588 | 0.2948 | 0.0171 | -0.0001 | 0.1686 | -0.0063 | 0.0038 | 0.1852 | -0.0274 | 0.1845 | -12.8784 | -15.5078 | -28.343 | | 20 | 0.8122 | -0.291 | 0.5121 | 1.1976 | 0.2713 | 0.4911 | -0.1572 | -0.3279 | -0.0893 | 0.2305 | -0.1712 | -0.36 | 0.0511 | 0.6238 | -0.0021 | 0.2315 | 0.0219 | 0.0248 | 0.2235 | 0.002 | 0.2254 | -5.4163 | -18.9107 | -60.1323 | | 21 | 1.7054 | -0.0571 | -0.748 | 2.5154 | -0.4398 | 1.0306 | -0.0622 | 0.009 | -0.1182 | -0.0971 | -0.0782 | -0.2047 | 0.1827 | 0.1497 | -0.0137 | 0.1834 | 0.0554 | 0.0415 | 0.1206 | 0.0224 | 0.1625 | -7.2043 | -28.9811 | -63.0617 | | 22 | 1.1141 | -0.4407 | -0.0947 | 0.2827 | -0.1461 | 0.8875 | 0.0369 | -0.1986 | -0.0904 | 0.2039 | -0.0292 | 0.3198 | 0.1125 | 0.17 | -0.0001 | 0.2278 | 0.0532 | 0.044 | 0.1523 | 0.0087 | 0.1873 | -14.7266 | -28.0639 | -57.944 | | 23 | 0.5021 | -0.3492 | -0.3672 | 0.8962 | 0.3441 | 1.2588 | 0.0414 | -0.014 | 0.0281 | -0.0223 | -0.0101 | -0.0624 | -0.0715 | -0.0408 | -0 | 0.0904 | -0.0151 | 0.0025 | 0.1253 | -0.0005 | 0.094 | -17.7407 | 1.1786 | -55.2661 | | 24 | 0.3354 | 0.1534 | -0.0758 | 0.1268 | -0.0958 | 1.3964 | 0.0278 | -0.1042 | 0.1913 | 0.0833 | 0.1389 | -0.2692 | -0.0885 | 0.2199 | 0.0043 | 0.1158 | -0.0228 | -0.0051 | 0.1907 | -0.0091 | 0.1559 | -11.7787 | 2.3702 | -47.839 | | 25 | 0.3731 | 0.4344 | 0.1091 | 0.6083 | -0.1452 | 0.4081 | -0.2154 | 0.3216 | -0.2017 | -0.0895 | 0.0618 | 0.1153 | 0.1932 | -0.0196 | 0.0008 | 0.1678 | -0.0312 | 0.0352 | 0.2081 | -0.0846 | 0.2212 | -33.3376 | -25.8046 | -67.2566 | | 26 | 0.4716 | 0.0415 | -0.1318 | 0.6555 | 0.238 | 0.4153 | -0.2127 | 0.3659 | -0.3363 | -0.0877 | -0.0333 | 0.2579 | 0.2522 | -0.3173 | -0.0088 | 0.227 | -0.0301 | 0.0982 | 0.1137 | -0.0773 | 0.3354 | -33.0022 | -31.0351 | -62.2801 | | 27 | 0.6909 | -0.0519 | 0.1474 | -0.0052 | -0.0486 | 0.3778 | -0.2138 | -0.1589 | -0.0478 | 0.3559 | 0.2055 | -0.0343 | 0.0312 | -0.025 | 0.0001 | 0.2779 | 0.035 | 0.0309 | 0.1703 | -0.0001 | 0.3115 | -27.3168 | -28.2682 | -52.5224 | | 28 | 0.6604 | -0.3246 | -0.1798 | 0.4687 | -0.1632 | 0.2556 | -0.174 | 0.0559 | -0.3458 | 0.08 | -0.0427 | 0.2147 | 0.2525 | -0.1239 | -0.0134 | 0.206 | -0.0128 | 0.0925 | 0.1024 | -0.03 | 0.2365 | -33.7052 | -28.5062 | -58.4139 | | 29 | 0.4911 | 0.3781 | -0.105 | 1.7754 | -0.1333 | 0.4187 | -0.5412 | 0.2651 | -0.968 | 0.368 | 0.1227 | -0.454 | 0.4446 | -0.0571 | -0.579 | 0.2926 | 0.0247 | 0.1949 | 0.0841 | -0.1277 | 0.4827 | -21.6092 | -35.6255 | -67.1714 | | 30 | 0.2156 | -0.1158 | -0.1482 | 0.2039 | -0.0524 | 0.09 | -0.1201 | 0.1304 | -0.1024 | -0.0433 | 0.0515 | 0.132 | 0.0586 | -0.0649 | -0.0001 | 0.1417 | -0.0032 | 0.0231 | 0.1401 | 0.0003 | 0.1704 | -38.6098 | -10.8298 | -57.6134 | | 31 | 0.6435 | -0.1496 | -0.4508 | 0.7294 | -0.1263 | 0.866 | -0.0931 | -0.4492 | 0.1948 | 0.1454 | -0.0782 | -0.24 | -0.0399 | 0.308 | -0.0276 | 0.182 | -0.0459 | 0.0035 | 0.1526 | -0.009 | 0.1781 | -19.4757 | 12.8268 | -55.9463 | | 32 | 1.4581 | 0.4159 | -0.3792 | 0.9379 | -0.1759 | 1.14 | 0.0258 | 0.0533 | 0.1021 | -0.0125 | -0.026 | 0.0124 | -0.1277 | -0.0005 | 0.0002 | 0.0948 | 0.0064 | 0.0089 | 0.0983 | -0.0068 | 0.0824 | -30.612 | 3.2497 | -61.1044 | | 33 | 0.3239 | -0.2515 | -0.1757 | 0.2503 | 0.2568 | 0.3109 | -0.021 | 0.1631 | 0.2828 | -0.1942 | 0.0755 | -0.2011 | -0.1861 | 0.0365 | 0.0002 | 0.2076 | -0.0226 | 0.0434 | 0.1357 | 0.017 | 0.2219 | -20.3553 | 15.1597 | -64.4095 | | 34 | 0.2821 | 0.0007 | -0.3373 | 0.3517 | -0.3187 | 0.5967 | 0.1134 | 0.2238 | 0.3193 | 0.2258 | 0.1214 | 0.28 | -0.273 | -0.0781 | 0.0023 | 0.1814 | 0.0045 | 0.0463 | 0.1336 | 0.0318 | 0.1803 | -34.0554 | 13.7367 | -59.8667 |
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| Refinement TLS group | | ID | Refine-ID | Refine TLS-ID | Selection details |
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| 1 | X-RAY DIFFRACTION | 1 | chain 'H' and (resid 1 through 17 )| 2 | X-RAY DIFFRACTION | 2 | chain 'H' and (resid 18 through 72 )| 3 | X-RAY DIFFRACTION | 3 | chain 'H' and (resid 73 through 87 )| 4 | X-RAY DIFFRACTION | 4 | chain 'H' and (resid 88 through 100B)| 5 | X-RAY DIFFRACTION | 5 | chain 'H' and (resid 100C through 124 )| 6 | X-RAY DIFFRACTION | 6 | chain 'H' and (resid 125 through 157 )| 7 | X-RAY DIFFRACTION | 7 | chain 'H' and (resid 158 through 175 )| 8 | X-RAY DIFFRACTION | 8 | chain 'H' and (resid 176 through 203 )| 9 | X-RAY DIFFRACTION | 9 | chain 'H' and (resid 204 through 217 )| 10 | X-RAY DIFFRACTION | 10 | chain 'L' and (resid 1 through 14 )| 11 | X-RAY DIFFRACTION | 11 | chain 'L' and (resid 15 through 38 )| 12 | X-RAY DIFFRACTION | 12 | chain 'L' and (resid 39 through 75 )| 13 | X-RAY DIFFRACTION | 13 | chain 'L' and (resid 76 through 90 )| 14 | X-RAY DIFFRACTION | 14 | chain 'L' and (resid 91 through 101 )| 15 | X-RAY DIFFRACTION | 15 | chain 'L' and (resid 102 through 113 )| 16 | X-RAY DIFFRACTION | 16 | chain 'L' | | | | | | | | | | | | | | | |
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