Software Name Version Classification MxDCdata collection PHASERphasing PHENIX(phenix.refine: 1.7.3_928)refinement AutoProcess(XDSdata reduction BESTdata reduction pointlessbased automatic processing script)data scaling SCALAdata scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.93→45.55 Å / SU ML : 0.17 / σ(F) : 1.99 / Phase error : 19.68 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2173 2852 5 % Rwork 0.1912 - - obs 0.1925 57036 99.87 % all - 57036 -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Baniso -1 Baniso -2 Baniso -3 1- 0.3798 Å2 0 Å2 -0 Å2 2- - 0.3798 Å2 0 Å2 3- - - -0.7597 Å2
Refinement step Cycle : LAST / Resolution : 1.93→45.55 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4360 0 0 412 4772
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.021 4462 X-RAY DIFFRACTION f_angle_d1.5 6041 X-RAY DIFFRACTION f_dihedral_angle_d14.009 1683 X-RAY DIFFRACTION f_chiral_restr0.132 687 X-RAY DIFFRACTION f_plane_restr0.008 784
LS refinement shell Show large table (7 x 20) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.93-1.9633 0.3143 137 0.2597 2614 X-RAY DIFFRACTION 100 1.9633-1.999 0.2634 141 0.2557 2674 X-RAY DIFFRACTION 100 1.999-2.0375 0.261 139 0.2455 2636 X-RAY DIFFRACTION 100 2.0375-2.0791 0.2531 140 0.2274 2662 X-RAY DIFFRACTION 100 2.0791-2.1243 0.2499 139 0.2136 2638 X-RAY DIFFRACTION 100 2.1243-2.1737 0.2318 140 0.2101 2671 X-RAY DIFFRACTION 100 2.1737-2.228 0.2591 140 0.208 2648 X-RAY DIFFRACTION 100 2.228-2.2883 0.2289 140 0.2021 2663 X-RAY DIFFRACTION 100 2.2883-2.3556 0.2175 140 0.197 2674 X-RAY DIFFRACTION 100 2.3556-2.4316 0.1982 142 0.19 2681 X-RAY DIFFRACTION 100 2.4316-2.5185 0.2491 140 0.1911 2677 X-RAY DIFFRACTION 100 2.5185-2.6194 0.209 142 0.1871 2696 X-RAY DIFFRACTION 100 2.6194-2.7386 0.2204 142 0.1924 2700 X-RAY DIFFRACTION 100 2.7386-2.8829 0.2375 142 0.1913 2698 X-RAY DIFFRACTION 100 2.8829-3.0635 0.2153 144 0.1933 2721 X-RAY DIFFRACTION 100 3.0635-3.3 0.1818 144 0.1876 2743 X-RAY DIFFRACTION 100 3.3-3.6319 0.2165 144 0.1746 2742 X-RAY DIFFRACTION 100 3.6319-4.1572 0.2079 148 0.1654 2800 X-RAY DIFFRACTION 100 4.1572-5.2364 0.1744 147 0.1588 2806 X-RAY DIFFRACTION 100 5.2364-45.5627 0.2388 161 0.2209 3040 X-RAY DIFFRACTION 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 22) 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 0.8255 0.7604 0.3848 0.9884 0.2074 2.4383 -0.0312 -0.014 1.6443 -1.0119 -0.0991 -0.6825 -0.9594 -0.3522 0.0527 0.6848 0.0623 0.2007 0.2158 0.004 1.1683 26.8307 38.8488 -38.8204 2 2.7441 0.3116 -0.723 1.839 -0.4661 2.803 0.0616 0.1438 0.293 -0.111 -0.1132 -0.2121 -0.0386 0.237 0.026 0.2282 0.0379 0.0524 0.2266 0.0524 0.2604 40.8673 17.0428 -43.6281 3 5.4158 2.4709 1.1307 5.5746 0.5724 5.887 0.1352 -0.1608 0.2545 0.4409 -0.0597 0.0397 -0.0806 -0.0473 -0.0777 0.1727 0.0716 0.0094 0.1938 -0.0125 0.2117 4.8679 46.8497 -24.6601 4 2.9811 -0.7525 2.0285 2.51 -0.3815 3.7317 0.013 0.2011 -0.2114 -0.1244 0.001 0.0355 0.1803 0.0317 0.013 0.2169 0.0205 0.0328 0.2287 -0.029 0.2015 2.4891 45.321 -34.8552 5 2.2359 -1.0876 -0.3379 1.7765 -1.4072 2.054 -0.0388 0.0102 -0.356 -0.2745 0.1492 0.4931 0.2019 -0.4643 -0.0582 0.2376 0.0164 -0.0651 0.3129 0.0159 0.2947 9.236 23.8671 -22.4048 6 5.2005 0.1921 -0.0868 2.7863 -1.0562 2.2153 0.0136 -0.3564 -0.0995 0.3583 0.1284 0.3801 -0.2426 -0.3687 -0.1525 0.2361 0.0748 -0.0037 0.2802 -0.018 0.2225 10.5841 30.2101 -16.5781 7 3.8131 -3.0483 -4.4343 7.0245 2.6998 5.9873 -0.0335 -0.6319 0.0033 0.8888 0.389 0.4406 -0.503 -0.3153 -0.1848 0.4425 0.138 0.028 0.4335 0.0201 0.334 7.7834 38.629 -15.8015 8 4.7061 0.8108 -2.2944 6.1419 -2.1758 8.6118 -0.0143 -0.4295 -0.8468 0.1138 0.0566 0.3363 0.7649 -0.1559 0.0532 0.2875 -0.0321 -0.0704 0.3337 0.0581 0.4326 11.5305 16.1805 -15.0977 9 6.027 -0.2577 0.8109 3.5034 2.8562 2.5277 0.1754 -0.5903 -0.331 0.1969 0.045 1.0354 0.5107 -0.7825 -0.1686 0.2833 -0.0446 -0.062 0.4703 0.1527 0.5214 6.2888 17.5272 -16.0711 10 6.0427 -2.9178 0.4919 5.2353 0.6109 1.8486 -0.0336 -0.4012 -0.5184 0.3953 -0.4757 1.6533 0.0955 -0.3069 0.3987 1.4545 -0.1598 -0.3563 1.0271 -0.1312 1.5842 25.3663 -8.2014 -67.3617 11 1.9405 -1.954 -1.5003 6.9493 1.1029 1.1951 -0.31 -0.4064 0.2641 0.0587 0.1866 -0.2525 -0.3934 0.1156 0.1771 1.6872 0.1117 -0.4219 1.2204 -0.4626 1.6236 36.1749 -13.4882 -72.818 12 1.2532 -2.7265 -2.7902 8.3795 4.0013 7.9624 1.1938 1.4993 -2.5235 -0.3991 -0.126 -0.1401 0.5858 1.1043 -1.1508 1.4266 0.3018 -0.4854 1.2786 -0.5497 2.0129 33.5917 -15.8183 -80.0186 13 8.4676 -3.2599 -5.7788 2.6546 2.4117 3.9684 -0.5637 1.1296 -0.5189 -2.767 -1.588 3.4639 -1.3773 -1.4802 2.1861 1.744 0.1697 -0.605 0.8971 -0.256 1.8362 21.5317 -11.2473 -82.1785 14 9.2158 1.2672 4.393 7.2766 2.2259 5.0103 0.6723 -0.0907 -1.0187 -1.2269 -0.3283 0.9421 0.4013 -0.3054 -0.1842 1.0978 0.0525 -0.1044 0.8372 -0.1194 1.0613 36.6284 -0.6083 -63.0083 15 2.0005 -0.0115 -2.2945 2.0078 1.9903 8.217 0.0353 2.0301 -0.0907 -1.3589 1.5674 -2.1809 -1.0096 1.4404 -1.4894 1.5821 -0.2552 0.2897 1.3531 -0.3707 1.1863 54.6164 2.0916 -71.8634 16 6.1093 1.9218 0.227 7.6181 2.2866 7.6477 -0.6417 0.5082 -0.2651 -0.8575 1.3367 -0.1899 1.3892 0.3818 -0.7001 1.3408 -0.0992 -0.0009 0.8077 -0.1712 1.073 42.0155 -4.9058 -63.3146 17 7.7488 2.0418 0.1103 3.7985 -0.5691 4.0006 -0.3941 -0.1558 -0.6933 0.059 0.1953 -0.5729 1.1231 0.2276 0.2577 1.7504 0.1045 0.1197 1.1822 -0.0857 1.5529 52.0922 -11.8902 -57.5621 18 7.4629 3.1113 0.6951 2.7992 -2.0015 6.581 -0.6908 0.1362 0.3793 0.2404 0.6276 -0.0284 0.5034 -0.062 0.3098 0.9312 0.0641 0.179 0.7648 -0.0564 1.2081 44.3323 2.4283 -60.9837 19 8.9999 3.2289 -0.2312 3.9558 4.896 8.8903 0.1217 1.0141 -0.1872 -0.6224 -0.4086 -0.4752 1.5527 0.8084 0.2519 1.4371 0.1788 0.158 0.8881 -0.0036 1.0346 38.9066 -3.5229 -63.8759 20 6.1417 -3.4323 1.6822 7.1369 -1.5058 4.1121 -0.286 -0.4874 0.6663 -0.4561 0.4838 -1.352 0.4252 1.4372 0.0157 0.9704 0.1609 0.0886 1.6115 -0.1058 1.2013 58.2908 2.5751 -63.8361 21 9.3531 0.1522 2.4107 6.5055 0.4685 3.8947 0.4456 -0.1864 -0.5568 -1.2496 -0.5428 -0.9319 0.7515 1.0237 0.0487 1.3067 0.321 -0.1449 1.0964 -0.1198 1.4599 58.0697 -1.7932 -52.0504 22 9.2518 -2.8619 0.8693 2.0081 0.9181 4.5532 -0.3339 0.3503 0.1814 0.3249 0.5218 -1.4764 0.8609 0.9248 -0.1204 1.1478 0.1609 0.0417 1.0052 -0.0502 1.1612 56.5332 -2.9616 -62.0277
Refinement TLS group Show large table (4 x 22) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 63 through 136 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 137 through 266 )3 X-RAY DIFFRACTION 3 chain 'B' and (resid 65 through 89 )4 X-RAY DIFFRACTION 4 chain 'B' and (resid 90 through 136 )5 X-RAY DIFFRACTION 5 chain 'B' and (resid 137 through 173 )6 X-RAY DIFFRACTION 6 chain 'B' and (resid 174 through 207 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 208 through 221 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 222 through 247 )9 X-RAY DIFFRACTION 9 chain 'B' and (resid 254 through 266 )10 X-RAY DIFFRACTION 10 chain 'C' and (resid 68 through 80 )11 X-RAY DIFFRACTION 11 chain 'C' and (resid 81 through 88 )12 X-RAY DIFFRACTION 12 chain 'C' and (resid 89 through 105 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 106 through 125 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 126 through 151 )15 X-RAY DIFFRACTION 15 chain 'C' and (resid 164 through 173 )16 X-RAY DIFFRACTION 16 chain 'C'