Software Name Version Classification PHENIX(1.13_2998: ???)refinement XDSdata scaling XDSdata reduction MOLREPphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.544→29.294 Å / SU ML : 0.17 / Cross valid method : FREE R-VALUE / σ(F) : 1.35 / Phase error : 22.17 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2081 8786 5 % Rwork 0.1809 - - obs 0.1823 175760 96.61 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 1.544→29.294 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 8380 0 0 1488 9868
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.009 8587 X-RAY DIFFRACTION f_angle_d1.427 11674 X-RAY DIFFRACTION f_dihedral_angle_d3.648 5139 X-RAY DIFFRACTION f_chiral_restr0.086 1306 X-RAY DIFFRACTION f_plane_restr0.012 1498
LS refinement shell Show large table (7 x 30) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.544-1.5611 0.3113 275 0.3062 5226 X-RAY DIFFRACTION 91 1.5611-1.5795 0.306 288 0.2634 5466 X-RAY DIFFRACTION 95 1.5795-1.5987 0.3012 288 0.2553 5464 X-RAY DIFFRACTION 95 1.5987-1.619 0.2761 287 0.2403 5457 X-RAY DIFFRACTION 95 1.619-1.6403 0.2812 287 0.236 5461 X-RAY DIFFRACTION 96 1.6403-1.6627 0.2703 292 0.2377 5534 X-RAY DIFFRACTION 96 1.6627-1.6865 0.2754 288 0.2314 5475 X-RAY DIFFRACTION 96 1.6865-1.7116 0.2215 288 0.2177 5474 X-RAY DIFFRACTION 96 1.7116-1.7384 0.2491 292 0.2148 5552 X-RAY DIFFRACTION 96 1.7384-1.7669 0.2726 289 0.2201 5484 X-RAY DIFFRACTION 96 1.7669-1.7974 0.2528 293 0.2167 5556 X-RAY DIFFRACTION 96 1.7974-1.83 0.2279 290 0.2059 5531 X-RAY DIFFRACTION 96 1.83-1.8652 0.2358 290 0.1992 5527 X-RAY DIFFRACTION 96 1.8652-1.9033 0.2241 292 0.1956 5557 X-RAY DIFFRACTION 96 1.9033-1.9447 0.2207 292 0.1958 5546 X-RAY DIFFRACTION 97 1.9447-1.9899 0.23 294 0.1908 5592 X-RAY DIFFRACTION 97 1.9899-2.0396 0.2088 292 0.1838 5544 X-RAY DIFFRACTION 97 2.0396-2.0948 0.2166 294 0.182 5590 X-RAY DIFFRACTION 97 2.0948-2.1564 0.1932 295 0.1781 5593 X-RAY DIFFRACTION 97 2.1564-2.226 0.2019 293 0.1769 5580 X-RAY DIFFRACTION 97 2.226-2.3055 0.1991 294 0.1799 5599 X-RAY DIFFRACTION 97 2.3055-2.3978 0.1975 296 0.1844 5630 X-RAY DIFFRACTION 97 2.3978-2.5068 0.2213 296 0.1822 5631 X-RAY DIFFRACTION 98 2.5068-2.6389 0.186 298 0.1805 5660 X-RAY DIFFRACTION 98 2.6389-2.8041 0.2046 298 0.1765 5659 X-RAY DIFFRACTION 98 2.8041-3.0205 0.1984 298 0.1768 5677 X-RAY DIFFRACTION 98 3.0205-3.324 0.1944 300 0.1676 5687 X-RAY DIFFRACTION 98 3.324-3.8041 0.1809 298 0.157 5660 X-RAY DIFFRACTION 98 3.8041-4.7894 0.1854 303 0.1471 5753 X-RAY DIFFRACTION 99 4.7894-29.294 0.2036 306 0.18 5809 X-RAY DIFFRACTION 99
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 48) Hide large table 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)1 3.6698 1.6599 1.5576 1.5474 0.655 1.5741 -0.0662 0.0766 -0.164 0.0792 0.1094 -0.1055 0.1311 0.1325 -0.071 0.1776 0.0418 0.0029 0.0916 -0.0078 0.1423 -0.2537 55.692 51.8836 2 5.845 -1.2912 4.0627 5.952 -2.6442 6.9692 -0.1944 -0.0349 0.1258 0.1119 0.2641 0.2834 -0.2321 -0.222 -0.1222 0.1614 0.0048 0.0133 0.0713 -0.0037 0.1135 -9.9468 63.871 52.5586 3 3.3235 1.8777 0.8803 1.3416 0.147 1.7017 -0.0204 -0.1254 -0.0301 0.1059 0.037 -0.0059 0.0719 -0.0566 0.0015 0.1698 0.0341 0.018 0.0832 -0.0081 0.1432 -8.5491 56.1106 55.6815 4 2.8448 2.3785 3.0014 2.3362 2.555 3.2594 0.0605 -0.0483 -0.0858 0.0492 0.0108 -0.0914 0.1149 -0.0172 -0.0936 0.1659 0.0026 -0.0041 0.0969 -0.003 0.1345 -6.9466 58.339 44.4366 5 3.2685 2.3009 -0.3789 6.6542 -2.9982 3.8925 -0.0557 0.1849 0.2666 -0.5321 0.2197 0.5786 -0.1493 -0.1423 -0.1831 0.2204 -0.01 -0.0105 0.1317 -0.004 0.1411 -21.2923 68.6436 12.4848 6 0.7705 0.6504 -0.7339 1.2722 -1.1039 3.0276 0.0207 -0.011 0.0053 0.0266 -0.0393 -0.0431 -0.1448 0.2389 0.0167 0.1579 -0.0205 0.0029 0.1409 -0.0035 0.152 -12.1953 60.2096 19.9316 7 0.5618 0.4349 -1.1159 3.2387 -2.5772 5.9357 0.1103 0.0543 0.0351 -0.0603 -0.0798 -0.0378 -0.3039 0.1081 -0.0162 0.1201 -0.0144 -0.0113 0.1062 0.0022 0.1378 -15.4365 62.4489 18.9006 8 2.1153 -0.7426 0.2371 5.5361 -4.3 9.6809 -0.046 0.0733 0.0217 -0.2891 -0.0391 0.0368 0.274 -0.1685 0.0313 0.1084 -0.0331 0.005 0.1129 -0.0219 0.1465 -15.9512 53.3148 14.4939 9 2.2238 -1.343 -0.0925 1.6104 -0.7485 6.4206 -0.0133 0.0846 0.0472 0.0396 0.1519 0.1729 -0.2543 -0.3574 -0.2471 0.1645 0.0008 -0.0247 0.0464 -0.0238 0.1297 -11.0216 83.7124 46.9927 10 2.232 -0.7305 0.136 2.5119 -1.541 1.1465 -0.0852 -0.0196 -0.0271 0.0558 0.0325 0.0055 -0.0003 0.0167 0.0429 0.2104 0.0039 -0.0282 0.0855 -0.0165 0.142 -4.7202 78.3383 54.4267 11 4.3203 -0.8532 1.8569 3.3333 0.4857 6.432 -0.2199 0.1979 0.1658 0.1641 -0.0827 -0.3645 0.1647 0.649 0.2269 0.1799 -0.0233 -0.0382 0.1263 0.0169 0.2236 5.7565 81.5265 53.0022 12 1.2822 0.2779 0.7068 1.2698 0.5377 5.1958 -0.0913 -0.0324 0.1291 0.0405 0.1101 -0.163 -0.3253 0.2795 -0.0311 0.218 0.0014 -0.0254 0.0634 0.0082 0.1796 -2.998 85.9076 49.1929 13 0.9406 -0.2772 0.7198 0.1978 -0.5217 2.312 -0.0148 0.0639 -0.0624 -0.0091 0.0209 -0.013 0.1194 -0.0125 0.021 0.1914 -0.0078 0.0028 0.0644 -0.0125 0.1369 -13.8515 72.9834 39.1036 14 3.5123 2.121 -0.3602 2.9151 -0.3513 1.3291 -0.0169 -0.0068 -0.0774 0.1097 -0.0391 0.002 -0.0838 -0.0026 0.0476 0.1785 -0.0055 -0.001 0.0917 0.0053 0.1309 -23.1927 71.6008 26.4182 15 6.3543 4.6073 0.9368 7.0675 0.4226 2.1765 -0.1065 0.227 0.0699 -0.1214 0.0626 0.4501 -0.0476 -0.2178 0.0634 0.1403 -0.0011 0.0125 0.1349 0.0155 0.1105 -30.0885 69.8106 23.4207 16 6.5036 3.456 1.9864 6.3298 4.7324 6.4621 -0.174 0.458 0.348 -0.9716 -0.1464 0.6409 -0.8299 -0.5051 0.2221 0.2966 -0.0089 -0.0657 0.2106 0.0875 0.2343 -31.2385 74.9467 18.056 17 1.1737 -0.9649 1.7168 1.8388 -2.6772 7.3187 -0.0072 0.0047 -0.0569 0.0747 0.1004 0.1289 0.1071 -0.3905 -0.1052 0.1103 -0.0226 0.0451 0.1718 -0.017 0.127 -13.8555 46.0702 1.3761 18 2.2719 1.4553 3.0038 3.1925 -0.2849 6.3962 0.0467 -0.0468 -0.3756 0.0943 0.0674 -0.2166 0.2627 0.2132 -0.0807 0.1671 0.0152 0.0324 0.1598 -0.0016 0.1427 -2.4799 40.6922 -0.4045 19 0.3696 -0.0036 0.4728 0.302 -0.5277 4.7896 0.0537 -0.0182 -0.0914 -0.0667 0.0221 0.0485 0.5363 -0.1891 -0.0834 0.1718 -0.01 0.0155 0.1426 -0.007 0.1468 -8.8358 40.3265 3.156 20 3.1128 5.3734 -1.4801 9.2804 -1.8409 3.5421 -0.1849 -0.1675 -0.1712 -0.1105 0.2676 -0.777 -0.1706 0.9346 -0.0488 0.2051 0.0046 0.023 0.4798 -0.1221 0.2684 18.7813 52.0288 33.9216 21 1.1154 1.6986 1.2574 4.2591 2.6425 2.8748 -0.0659 0.1411 -0.072 -0.1986 0.1492 -0.123 -0.0764 0.2261 -0.0711 0.1755 0.0267 0.0043 0.2032 -0.0004 0.1316 4.549 49.0416 27.2588 22 5.831 4.1473 1.7321 4.4237 2.0317 3.755 0.1131 -0.2717 0.2717 0.1008 -0.1439 0.0907 -0.0376 0.2357 0.0192 0.1391 0.0489 -0.0007 0.1455 -0.0203 0.1489 8.368 55.5356 35.9448 23 2.0461 1.2342 0.9793 3.7837 2.7526 4.9969 -0.0053 -0.0828 -0.0385 0.037 0.1544 -0.1972 0.0025 0.4429 -0.2462 0.1358 0.0034 0.0265 0.2148 -0.0055 0.114 15.8387 49.4747 -4.7252 24 2.8383 0.5546 0.1889 1.8516 0.0358 1.6991 0.0552 -0.3248 -0.006 0.1646 -0.099 -0.0197 -0.0069 0.0963 0.0064 0.1342 -0.014 0.0174 0.1448 -0.0009 0.093 7.3896 47.6337 -10.4057 25 3.0714 -0.5039 -1.9855 1.9012 -0.5865 6.0785 0.1022 0.0159 0.2569 -0.0453 -0.0082 0.054 -0.2128 -0.0948 -0.0919 0.1359 -0.0141 0.0116 0.1194 -0.0083 0.1552 2.7964 54.2508 -15.0054 26 3.3667 -0.9599 -2.8537 6.3826 4.6945 7.5896 0.0799 -0.1356 0.2766 -0.1091 0.0138 0.0249 -0.3943 0.1702 -0.1633 0.1747 -0.0298 0.0095 0.1452 0.007 0.1255 10.0965 56.0702 -12.7905 27 4.0712 2.8896 2.9061 2.2059 1.8877 6.2373 0.0105 -0.2864 0.228 -0.0408 -0.127 -0.0127 -0.4201 0.0321 0.1847 0.1554 -0.009 0.0174 0.1913 -0.0278 0.1168 9.5963 55.2431 -2.1461 28 1.263 0.0791 1.2604 0.5493 0.5016 2.1215 0.0192 -0.2283 -0.031 0.1217 0.046 -0.0552 0.1338 0.0029 -0.0588 0.1687 0.0035 0.0117 0.213 -0.0093 0.1141 11.4072 46.9964 10.1574 29 0.8789 1.2042 0.0445 3.2374 -2.0172 2.9181 -0.0299 0.0721 -0.0623 -0.0221 0.0361 -0.0982 0.0783 0.0325 -0.0004 0.1954 0.0309 0.0237 0.325 -0.0186 0.1737 17.3579 44.311 23.0948 30 1.8791 2.1546 -2.0953 6.8896 -1.5803 4.7204 -0.0852 -0.0853 -0.1357 0.0881 -0.1373 -0.2862 0.4103 0.3812 0.2188 0.1466 0.079 0.0241 0.3754 -0.0081 0.2159 24.9398 39.8271 25.0123 31 5.052 1.2624 -0.3789 3.6414 -2.1871 8.429 0.1771 -0.4791 -0.0462 0.4556 -0.2462 -0.3383 0.1085 0.2883 0.2342 0.2791 0.0306 -0.0887 0.4841 0.0578 0.273 27.1741 43.7753 29.1588 32 6.34 0.4251 6.6557 6.4754 4.121 9.0968 -0.1939 1.1142 0.0649 -0.5504 0.3532 -0.5256 -0.3065 -0.0625 -0.0241 0.3446 -0.1157 0.0554 0.4341 -0.0013 0.1802 -14.5924 43.4379 -33.3082 33 0.7086 1.3607 0.3839 3.8744 1.105 0.3168 0.124 0.2234 -0.5597 0.3253 -0.0773 0.2347 0.7539 -0.649 -0.2069 0.4516 -0.3087 -0.0171 0.7757 -0.0645 0.3393 -27.2658 32.351 -32.7569 34 6.5121 -0.1266 4.781 2.3662 -1.7091 9.8938 -0.2743 1.4253 -0.444 -0.2153 -0.2669 -0.0529 0.3264 0.71 0.3025 0.3141 -0.0356 0.0082 0.4033 -0.0992 0.2746 -5.0337 39.9865 -24.9031 35 2.1578 -0.0342 4.0102 3.9157 -1.3153 7.9898 -0.0481 -0.2321 -0.1204 0.0748 0.1018 0.3029 -0.0671 -0.7958 -0.0223 0.2617 -0.0835 -0.0281 0.3371 -0.0059 0.1875 -21.9635 40.9335 -21.8596 36 4.8898 -2.9783 2.1962 1.7685 -1.3309 0.958 0.093 -0.6103 -0.7609 0.6091 0.1984 0.7301 0.6867 -1.1718 -0.2596 0.6204 -0.2696 0.0194 0.5653 0.0977 0.4041 -20.8577 30.932 -13.2026 37 6.4603 -3.255 -3.491 7.898 0.7971 5.8939 -0.192 0.2292 -0.5746 0.1296 0.263 0.0156 1.2989 -0.1648 0.0003 0.4796 -0.107 -0.0474 0.3305 -0.0615 0.2423 -15.7215 31.6057 -27.4025 38 1.245 0.9697 -1.4269 6.9727 -1.5372 1.6613 0.2091 -0.4051 -0.3021 0.1444 0.0078 0.7586 0.3551 -0.5734 -0.2045 0.227 -0.8229 -0.1857 1.2458 0.1141 0.4465 -34.7205 32.5689 -26.1232 39 8.1398 4.448 7.9492 2.7874 4.3939 8.142 -0.0984 0.1427 0.0833 -0.1232 0.0931 0.0588 -0.0787 -0.2408 0.0855 0.1563 -0.0367 -0.0045 0.2607 0.0218 0.1395 -15.0957 47.1622 -23.2451 40 3.8162 4.6875 0.6744 7.2892 0.5538 0.1631 -0.1852 0.4364 0.6488 -0.2077 0.0699 1.0919 0.1426 -1.2061 0.1408 0.3669 -0.3707 -0.0231 1.0351 -0.0319 0.3636 -32.577 36.6736 -33.8934 41 2.8269 1.2628 -0.3247 3.4696 -2.4859 5.8399 -0.2518 -0.1101 0.0535 0.1968 0.1669 -0.0145 -0.4664 -0.182 0.1015 0.3288 0.0043 -0.0686 0.2596 -0.0257 0.1529 5.935 59.5552 88.704 42 4.3352 -4.2567 5.6003 5.0558 -5.3479 7.2527 -0.7433 -0.7009 1.0511 0.6766 0.3063 0.5282 -0.8585 -0.1313 0.3489 0.8737 0.0993 -0.0521 0.4005 -0.0179 0.3647 -1.8089 73.2252 73.9618 43 4.3447 -4.0958 4.498 8.5005 -4.733 4.6721 -0.0098 0.3098 0.0355 -0.3642 -0.0419 -0.4285 0.2211 0.5329 0.0587 0.2885 -0.0009 -0.0194 0.2881 -0.0187 0.1494 6.0477 58.299 75.9023 44 7.413 -1.7363 7.2901 0.3552 -1.6579 6.999 0.5794 -0.3916 -0.8367 -0.2582 0.1323 0.2511 1.2794 -0.4315 -0.5251 0.4288 -0.0469 -0.0422 0.253 0.0336 0.2529 -5.5847 51.3974 73.4632 45 5.0933 -5.3907 -1.2098 8.4265 0.2124 7.6309 0.1488 -0.4306 0.2006 0.3538 -0.3694 0.2469 -0.7613 -0.5522 0.1644 0.2828 0.0435 -0.0573 0.357 -0.0723 0.1969 -2.6495 63.7243 83.3233 46 3.9367 -0.9237 -5.9285 2.0643 1.5764 8.9513 -0.0897 0.1709 -0.7078 -0.2209 -0.0655 -0.019 0.6372 -0.1285 0.086 0.331 0.0137 0.0021 0.2421 0.0138 0.2779 6.2797 46.8695 86.6486 47 2.1325 -3.3346 4.3195 5.5536 -6.841 8.6284 -0.3824 -0.1322 0.158 0.3153 0.0013 -0.3174 -0.6478 -0.1975 0.3871 0.3075 0.0128 -0.0631 0.2029 0.0101 0.2168 7.844 63.3569 75.9983 48 2.6021 -1.5879 2.314 4.6298 -4.6221 7.6039 -0.064 -0.05 -0.073 0.6041 -0.4023 -0.139 -0.5723 0.7865 0.5921 0.3117 0.02 -0.059 0.1991 -0.0181 0.2093 10.6483 60.7438 80.7903
Refinement TLS group Show large table (4 x 48) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 1 through 36 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 37 through 52 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 53 through 94 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 95 through 117 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 118 through 132 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 133 through 167 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 168 through 201 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 202 through 216 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 1 through 17 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 18 through 52 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 53 through 67 )12 X-RAY DIFFRACTION 12 chain 'B' and (resid 68 through 91 )13 X-RAY DIFFRACTION 13 chain 'B' and (resid 92 through 140 )14 X-RAY DIFFRACTION 14 chain 'B' and (resid 141 through 181 )15 X-RAY DIFFRACTION 15 chain 'B' and (resid 182 through 209 )16 X-RAY DIFFRACTION 16 chain 'B'