Software Name Version Classification XDSdata scaling PHASERphasing BUSTER2.9.2refinement XDSdata reduction SCALAdata scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 3STBResolution : 1.76→44.36 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.9578 / SU R Cruickshank DPI : 0.113 / Cross valid method : THROUGHOUT / σ(F) : 0 / Stereochemistry target values : Engh & HuberRfactor Num. reflection % reflection Selection details Rfree 0.2042 1371 5.1 % RANDOM Rwork 0.1823 - - - obs 0.1834 26863 94.61 % - all - 28367 - -
Displacement parameters Biso mean : 35.55 Å2 Baniso -1 Baniso -2 Baniso -3 1- -1.4926 Å2 0 Å2 0 Å2 2- - -1.4926 Å2 0 Å2 3- - - 2.9851 Å2
Refine analyze Luzzati coordinate error obs : 0.215 ÅRefinement step Cycle : LAST / Resolution : 1.76→44.36 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 1945 0 50 132 2127
Refine LS restraints Refine-ID Type Dev ideal Number Restraint function Weight X-RAY DIFFRACTION t_bond_d0.01 2089 HARMONIC2 X-RAY DIFFRACTION t_angle_deg1.14 2848 HARMONIC2 X-RAY DIFFRACTION t_dihedral_angle_d701 SINUSOIDAL2 X-RAY DIFFRACTION t_trig_c_planes47 HARMONIC2 X-RAY DIFFRACTION t_gen_planes320 HARMONIC5 X-RAY DIFFRACTION t_it2089 HARMONIC20 X-RAY DIFFRACTION t_omega_torsion3.89 X-RAY DIFFRACTION t_other_torsion18.02 X-RAY DIFFRACTION t_chiral_improper_torsion263 SEMIHARMONIC5 X-RAY DIFFRACTION t_sum_occupancies3 HARMONIC1 X-RAY DIFFRACTION t_utility_distance3 HARMONIC1 X-RAY DIFFRACTION t_utility_angle6 HARMONIC1 X-RAY DIFFRACTION t_ideal_dist_contact2552 SEMIHARMONIC4
LS refinement shell Resolution : 1.76→1.83 Å / Total num. of bins used : 13 Rfactor Num. reflection % reflection Rfree 0.2271 84 3.91 % Rwork 0.2022 2063 - all 0.2032 2147 - obs - - 94.61 %
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 37) 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 8.83 -9.8825 0.5865 7.744 -5.3341 0.4924 0.3061 -0.0413 -0.7557 -0.3449 -0.0871 0.8052 0.4389 0.1391 -0.219 0.1381 -0.0694 -0.0691 -0.0232 0.061 0.1477 8.5745 -11.4779 -7.6826 2 12.2723 4.2801 -5.5573 2.4888 -2.0405 0.6677 0.4522 -0.6815 -0.2663 0.1103 -0.0537 -0.3347 0.0291 0.406 -0.3985 0.1219 0.0341 -0.0425 0.2615 0.0905 0.0721 19.5139 -4.4585 8.6513 3 1.9481 -1.1808 -0.4917 2.9169 -1.896 6.0132 0.335 0.4523 -0.9093 -0.5223 0.1154 0.1491 0.5724 -0.2397 -0.4503 0.214 0.0303 -0.0327 0.2524 -0.1249 0.0996 13.365 -8.5305 -12.2114 4 2.3049 -1.5135 4.5985 1.0251 2.0446 4.2103 0.2251 0.38 -0.2005 -0.1845 0.2207 -0.0199 0.2503 1.3837 -0.4458 0.053 -0.0217 -0.0213 0.104 -0.0087 -0.0421 9.9443 -1.8082 -17.1415 5 2.7059 -3.3212 -6.0858 9.3505 1.1246 0 -0.4354 -0.3937 -0.0244 0.6616 -0.0001 0.0191 -0.2112 0.2853 0.4355 -0.0287 0.0222 -0.0244 0.1018 -0.008 -0.0775 6.3243 4.2315 2.6708 6 7.8653 -0.8044 -3.435 -2.2669 -0.182 5.5915 -0.0202 -0.3123 0.4144 -0.206 -0.0064 0.0557 -0.4427 0.352 0.0266 -0.0455 -0.0172 -0.0215 -0.0558 -0.0257 -0.0282 8.1414 5.902 -3.9878 7 8.869 -2.094 -6.9088 0.6248 1.9258 12.9741 -0.0633 1.2933 -0.4551 -0.2749 -0.1377 -0.4781 0.4634 0.9829 0.201 0.0528 -0.0014 0.0395 0.3515 -0.0254 -0.0012 15.9761 0.692 -20.0475 8 8.296 -1.9792 0.2767 4.4482 -2.1231 9.6448 -0.1087 0.4821 0.1368 -0.0281 0.087 -0.1986 -0.4702 0.3498 0.0218 -0.2173 -0.0692 -0.0287 -0.1534 0.0321 -0.2188 18.1162 6.1403 -9.9207 9 5.609 -1.2626 1.6324 10.6448 7.6633 0.6289 -0.3914 0.7065 0.477 -0.4596 0.1457 -0.4179 -0.0846 0.5725 0.2457 -0.1971 -0.0357 0.0036 -0.054 0.0665 -0.207 21.4027 2.1287 -5.7741 10 2.9282 1.4702 -7.6714 5.0158 2.0784 9.5042 -0.0567 1.0703 -1.0195 -0.8577 0.0998 -0.4063 0.9446 0.4453 -0.0431 0.2501 0.1596 -0.0063 0.2648 -0.1918 0.0205 17.6443 -11.0316 -15.4439 11 4.3617 4.7681 7.8145 12.3076 -1.8611 10.2375 0.3761 -0.6615 -0.1817 0.1569 -0.3767 0.0864 0.2606 -0.2109 0.0006 -0.0902 0.0003 0.0005 0.0832 -0.0246 -0.0616 19.8356 -3.7326 -3.7956 12 15.7759 4.1357 -0.1094 -0.4831 -0.3927 2.8568 0.2028 0.3201 0.3165 0.1515 -0.24 -0.0522 -0.3164 0.0118 0.0372 -0.0892 0.0027 0.0303 -0.0241 -0.0114 -0.1098 19.6125 2.598 4.5307 13 3.4804 1.5327 2.1349 0.6097 -0.3927 3.7705 -0.0673 -0.0998 0.0018 -0.1138 0.0171 0.0637 0.1314 -0.0585 0.0502 -0.1178 0.0093 0.0046 -0.0445 0.0142 -0.1358 9.2631 -1.7239 -1.7593 14 6.6976 3.713 -4.6243 9.1512 -1.0002 1.9827 -0.0833 0.3719 0.2144 -0.4566 0.2012 0.0643 0.1416 -0.0903 -0.1179 -0.0223 -0.045 -0.0218 0.0483 0.0472 -0.0845 7.2683 2.7014 -18.5914 15 11.3751 -5.683 1.1134 8.0076 -5.1814 4.9276 -0.0884 -0.5244 0.9972 0.3633 0.4476 0.4003 -0.5154 -0.3754 -0.3592 0.006 0.001 -0.0208 0.0126 0.0302 0.0953 5.4785 8.5018 -11.6038 16 5.3178 0.2757 -0.8759 -1.4394 -1.7683 5.5494 -0.1383 -0.0454 0.3768 0.2248 0.0896 0.1467 -0.4824 0.08 0.0486 -0.1638 -0.0449 -0.0115 -0.1258 0.0282 -0.2352 1.3991 0.5597 -11.8534 17 1.5634 0.0242 4.4245 1.2856 2.9931 7.9672 0.1438 -0.4263 -0.233 -0.208 -0.1417 0.097 0.3854 -0.2217 -0.0021 -0.1474 -0.0265 -0.0137 -0.108 0.0372 -0.2235 9.0571 -6.4045 1.0201 18 -0.2616 -0.3323 -4.2125 6.2734 -4.3395 8.5043 -0.1576 -0.3609 -0.3115 0.6253 -0.3311 0.0285 0.1938 0.9228 0.4887 -0.1732 0.0095 0.0245 -0.0034 0.1009 -0.2211 17.4794 -6.7155 14.6469 19 8.3801 4.4119 6.8758 12.8114 -0.2409 10.5979 0.3142 -0.1479 0.7611 0.4512 -0.1524 -0.334 -0.143 1.0937 -0.1618 -0.229 -0.0345 0.0719 -0.2374 -0.0467 -0.0921 -5.6505 12.4968 -14.39 20 2.9226 2.6352 2.6387 4.4064 2.7026 3.4995 0.397 -0.3219 0.3836 0.0611 0.1172 0.3182 -0.306 -0.3256 -0.5142 -0.1933 0.062 0.0612 -0.0948 -0.0881 -0.2155 -17.9686 6.3767 5.9078 21 8.9821 1.4122 -3.8538 4.3892 -4.0332 7.303 0.5077 0.028 0.6761 0.4188 -0.1165 0.1607 -0.5323 -0.1763 -0.3911 -0.1892 0.0253 0.0206 -0.0838 0.0078 -0.2458 -19.4193 7.356 -2.1486 22 -1.7841 1.955 -6.7939 2.8521 0.1833 9.1121 0.2934 -0.0887 -0.4968 -0.2597 0.1365 -0.1523 -0.5978 0.3035 -0.4298 -0.0662 0.0564 0.0834 0.0285 0.0604 -0.0544 -9.5593 9.2606 -19.3751 23 3.0964 2.7653 1.1024 8.0862 -5.4306 8.5416 -0.0442 0.5458 0.1534 -1.2911 0.2234 -0.0115 -0.034 -1.1414 -0.1792 0.098 -0.0346 0.0045 0.0239 0.0136 -0.1639 -11.1663 1.9776 -21.5288 24 10.5399 -2.1815 -6.7607 3.3947 0.6573 8.5585 0.1763 -0.1867 0.296 -0.2074 0.0677 0.0145 0.2297 -0.2528 -0.244 -0.1882 -0.0301 0.0227 -0.1458 -0.0328 -0.2012 -9.3031 -0.6182 -4.5668 25 5.0907 0.0346 4.5518 1.7728 0.8637 2.8357 0.0019 -0.4785 -0.1446 0.1527 -0.0014 -0.046 0.4369 -0.6313 -0.0005 -0.1562 -0.0163 0.0253 -0.0693 0.0259 -0.19 -7.1852 -6.0595 -1.2472 26 11.6393 1.8405 5.3747 5.4879 -0.2044 14.2184 -0.2464 1.1424 0.3561 -0.3038 0.1105 0.4848 -0.6256 -0.14 0.1359 -0.0798 -0.0464 -0.0486 0.1035 0.0294 -0.1805 -15.5218 -0.768 -19.7724 27 6.5208 -2.1485 -1.695 6.2941 0.3038 16.5216 -0.2316 0.3658 -0.6111 -0.1212 -0.1461 0.4815 0.7021 -0.6051 0.3777 -0.3099 -0.0651 0.0052 -0.2049 -0.0602 -0.2346 -19.0344 -6.5308 -9.9764 28 6.4086 0.6046 -3.6579 6.6442 -5.2734 1.9874 -0.2425 0.378 -0.3991 -0.1352 0.1418 0.2933 -0.0286 -0.5747 0.1007 -0.2719 -0.0071 -0.022 -0.1527 -0.027 -0.3048 -21.8595 -1.0575 -5.8561 29 0.9214 0.203 7.9684 0.2484 -2.1393 11.4413 0.161 1.3838 0.9779 -0.7378 -0.2299 0.486 -0.6459 -0.2022 0.0689 0.0973 0.1545 0.0242 0.1897 0.2086 -0.0548 -18.6625 10.5787 -15.643 30 -3.858 2.2274 -5.9494 3.858 -1.3565 5.9671 0.4839 -0.2399 -0.0314 0.0531 -0.211 0.2321 -0.1353 0.2522 -0.2729 -0.1946 -0.0093 -0.0046 0.0243 0.024 -0.1218 -21.6246 1.9645 -1.077 31 15.163 1.6707 -5.6671 -0.3045 0.4956 3.5471 -0.0578 -0.3525 -0.6673 0.2271 0.0925 0.015 0.1733 0.1573 -0.0347 -0.0618 0.0006 -0.0118 0.0599 0.0174 -0.084 -14.1538 -2.4195 4.5949 32 6.4142 0.4697 -6.5261 3.7123 2.9854 13.3083 0.073 -0.0042 -0.0079 -0.1308 0.1715 -0.0694 -0.4995 -0.1366 -0.2444 -0.0859 0.0025 0.0019 -0.0563 -0.0334 -0.1053 -8.3485 2.9176 -7.0057 33 5.0866 -4.3079 5.0204 6.7533 2.2047 4.619 -0.0186 0.4021 0.0672 -0.8074 0.4092 -0.1915 -0.1456 -0.0497 -0.3906 -0.054 -0.0981 0.0351 0.0234 -0.0824 -0.1727 -7.6364 -3.931 -18.6434 34 7.6984 2.9184 0.2929 9.977 -3.2705 15.9646 -0.0912 0.1991 -0.4434 -0.1665 0.0174 -0.1797 0.5464 0.3085 0.0738 -0.1306 -0.0131 0.0277 -0.1171 -0.051 -0.1021 -8.0929 -8.1596 -10.9124 35 3.491 -0.1853 -3.4612 -0.3644 -3.2263 1.8165 0.1276 -0.0715 -0.4199 0.3117 -0.108 0.2539 -0.0893 0.4115 -0.0196 -0.0209 -0.037 0.011 0.0358 -0.0156 -0.1223 -2.0106 -4.7135 -13.8586 36 6.1462 2.5748 -2.2572 0.9244 -7.8158 5.2846 0.3035 -0.1289 0.1264 -0.0859 -0.256 -0.0013 -1.0654 0.1771 -0.0476 -0.1277 -0.0566 0.0274 -0.1449 -0.0267 -0.1876 -3.8518 5.718 -7.5329 37 -3.0746 2.0576 5.522 5.183 1.1795 2.2442 -0.1697 -0.2706 0.0648 0.2246 -0.2049 0.1655 -0.1576 -0.5725 0.3746 -0.1421 0.0235 -0.0293 0.0445 -0.0601 -0.1842 -15.8558 6.1887 11.0929
Refinement TLS group Show large table (6 x 37) Hide large table ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 { B|5 - B|11 } B5 - 11 2 X-RAY DIFFRACTION 2 { B|12 - B|18 } B12 - 18 3 X-RAY DIFFRACTION 3 { B|19 - B|31 } B19 - 31 4 X-RAY DIFFRACTION 4 { B|32 - B|39 } B32 - 39 5 X-RAY DIFFRACTION 5 { B|40 - B|45 } B40 - 45 6 X-RAY DIFFRACTION 6 { B|46 - B|51 } B46 - 51 7 X-RAY DIFFRACTION 7 { B|52 - B|58 } B52 - 58 8 X-RAY DIFFRACTION 8 { B|59 - B|66 } B59 - 66 9 X-RAY DIFFRACTION 9 { B|67 - B|73 } B67 - 73 10 X-RAY DIFFRACTION 10 { B|74 - B|82 } B74 - 82 11 X-RAY DIFFRACTION 11 { B|83 - B|85 } B83 - 85 12 X-RAY DIFFRACTION 12 { B|86 - B|91 } B86 - 91 13 X-RAY DIFFRACTION 13 { B|92 - B|99 } B92 - 99 14 X-RAY DIFFRACTION 14 { B|100 - B|105 } B100 - 105 15 X-RAY DIFFRACTION 15 { B|106 - B|114 } B106 - 114 16 X-RAY DIFFRACTION 16 { B|115 - B|120 } B115 - 120 17 X-RAY DIFFRACTION 17 { B|121 - B|126 } B121 - 126 18 X-RAY DIFFRACTION 18 { B|127 - B|132 } B127 - 132 19 X-RAY DIFFRACTION 19 { A|3 - A|8 } A3 - 8 20 X-RAY DIFFRACTION 20 { A|9 - A|17 } A9 - 17 21 X-RAY DIFFRACTION 21 { A|18 - A|23 } A18 - 23 22 X-RAY DIFFRACTION 22 { A|24 - A|31 } A24 - 31 23 X-RAY DIFFRACTION 23 { A|32 - A|37 } A32 - 37 24 X-RAY DIFFRACTION 24 { A|38 - A|41 } A38 - 41 25 X-RAY DIFFRACTION 25 { A|42 - A|51 } A42 - 51 26 X-RAY DIFFRACTION 26 { A|52 - A|56 } A52 - 56 27 X-RAY DIFFRACTION 27 { A|58 - A|67 } A58 - 67 28 X-RAY DIFFRACTION 28 { A|68 - A|73 } A68 - 73 29 X-RAY DIFFRACTION 29 { A|74 - A|82 } A74 - 82 30 X-RAY DIFFRACTION 30 { A|83 - A|88 } A83 - 88 31 X-RAY DIFFRACTION 31 { A|89 - A|95 } A89 - 95 32 X-RAY DIFFRACTION 32 { A|96 - A|100 } A96 - 100 33 X-RAY DIFFRACTION 33 { A|101 - A|106 } A101 - 106 34 X-RAY DIFFRACTION 34 { A|107 - A|111 } A107 - 111 35 X-RAY DIFFRACTION 35 { A|112 - A|117 } A112 - 117 36 X-RAY DIFFRACTION 36 { A|118 - A|123 } A118 - 123 37 X-RAY DIFFRACTION 37 { A|124 - A|132 } A124 - 132