Software Name Version Classification PHENIX(1.20.1_4487: ???)refinement XSCALEdata scaling XDSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2→48.976 Å / SU ML : 0.25 / Cross valid method : FREE R-VALUE / σ(F) : 1.36 / Phase error : 23.27 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2096 5890 4.91 % Rwork 0.1784 - - obs 0.1799 119874 98.08 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.1 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2→48.976 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 12604 0 153 700 13457
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.005 X-RAY DIFFRACTION f_angle_d0.816 X-RAY DIFFRACTION f_dihedral_angle_d7.884 1903 X-RAY DIFFRACTION f_chiral_restr0.047 1867 X-RAY DIFFRACTION f_plane_restr0.008 2359
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 (%)2-2.02 0.4419 171 0.3719 3434 X-RAY DIFFRACTION 89 2.02-2.05 0.3944 178 0.3434 3640 X-RAY DIFFRACTION 95 2.05-2.07 0.3378 179 0.3211 3775 X-RAY DIFFRACTION 98 2.07-2.1 0.3287 197 0.3086 3676 X-RAY DIFFRACTION 97 2.1-2.13 0.3089 195 0.2841 3797 X-RAY DIFFRACTION 99 2.13-2.15 0.3317 189 0.2766 3768 X-RAY DIFFRACTION 98 2.15-2.19 0.2845 220 0.2582 3772 X-RAY DIFFRACTION 99 2.19-2.22 0.3007 224 0.2469 3739 X-RAY DIFFRACTION 99 2.22-2.25 0.2631 191 0.2407 3778 X-RAY DIFFRACTION 98 2.25-2.29 0.2565 187 0.2116 3840 X-RAY DIFFRACTION 100 2.29-2.33 0.2498 187 0.2071 3728 X-RAY DIFFRACTION 98 2.33-2.37 0.2565 206 0.2069 3776 X-RAY DIFFRACTION 98 2.37-2.42 0.2142 186 0.1858 3810 X-RAY DIFFRACTION 99 2.42-2.47 0.2719 185 0.1849 3810 X-RAY DIFFRACTION 99 2.47-2.52 0.2106 209 0.1761 3779 X-RAY DIFFRACTION 99 2.52-2.58 0.2355 185 0.1818 3831 X-RAY DIFFRACTION 99 2.58-2.64 0.1976 197 0.1772 3808 X-RAY DIFFRACTION 99 2.64-2.71 0.2228 194 0.1773 3821 X-RAY DIFFRACTION 99 2.71-2.79 0.2246 192 0.1797 3829 X-RAY DIFFRACTION 99 2.79-2.88 0.2165 182 0.1905 3808 X-RAY DIFFRACTION 98 2.88-2.99 0.2211 188 0.1855 3806 X-RAY DIFFRACTION 98 2.99-3.11 0.2311 177 0.1796 3860 X-RAY DIFFRACTION 99 3.11-3.25 0.2054 208 0.1772 3825 X-RAY DIFFRACTION 99 3.25-3.42 0.2022 212 0.1693 3838 X-RAY DIFFRACTION 99 3.42-3.63 0.1937 208 0.1623 3840 X-RAY DIFFRACTION 99 3.63-3.91 0.1813 204 0.1465 3807 X-RAY DIFFRACTION 98 3.91-4.31 0.1443 203 0.136 3867 X-RAY DIFFRACTION 99 4.31-4.93 0.159 201 0.126 3937 X-RAY DIFFRACTION 99 4.93-6.21 0.18 205 0.152 3943 X-RAY DIFFRACTION 99 6.21-48.976 0.1743 230 0.1667 4042 X-RAY DIFFRACTION 98
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 26) 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 3.2027 -0.8448 1.3548 3.1346 -0.1815 1.8308 0.1395 0.4112 -0.3731 -0.4347 -0.0447 -0.0325 0.3678 0.1449 -0.0902 0.5204 0.0301 0.0461 0.3237 -0.0942 0.2365 -14.5997 -24.3255 8.4388 2 1.1313 0.3562 0.0952 1.3787 0.2213 0.8834 0.0448 0.1775 -0.5912 -0.2864 -0.0787 -0.1438 0.4894 0.1004 0.0151 0.5958 0.0597 0.0236 0.3056 -0.1156 0.5259 -11.3155 -37.6819 17.3812 3 2.6895 -0.5195 -0.6434 1.8605 0.1785 1.6812 0.1261 0.11 -0.4849 -0.1177 -0.1356 -0.2498 0.3355 0.2318 0.009 0.4369 0.0394 -0.0049 0.2309 -0.0555 0.3829 -10.8466 -32.4673 25.3492 4 1.2134 -0.1225 0.03 1.1496 0.034 1.0931 0.0397 0.1326 -0.094 -0.137 -0.0607 -0.1275 0.1969 0.1045 0.0003 0.2864 0.0029 0.0293 0.2279 -0.0216 0.2242 -13.449 -14.3096 27.9259 5 0.5828 0.1085 -0.4862 2.4258 -1.7812 1.5633 0.0188 0.1941 0.0683 0.0738 -0.004 -0.1191 0.0752 0.1623 0.0139 0.1695 -0.0324 0.0338 0.2292 -0.034 0.2065 -20.5399 5.916 30.2026 6 1.8765 -0.0072 0.5388 3.1544 0.2702 1.5641 0.0236 -0.0342 0.2141 0.0379 -0.0255 -0.2536 0.0171 0.1617 -0.0322 0.1744 -0.0313 0.0468 0.2507 -0.0305 0.2182 -13.0926 17.1913 23.9184 7 1.4258 -0.0256 0.1627 3.2932 0.615 1.812 0.0597 0.0146 0.2414 -0.0806 -0.0534 0.1197 -0.1314 -0.0473 0.0147 0.1725 -0.0098 0.0291 0.2449 0.0011 0.2516 -18.7706 16.8908 21.6969 8 1.3282 -0.2925 0.1328 2.7903 0.1655 1.4094 -0.0626 0.2462 -0.0682 -0.6354 0.0821 -0.0049 0.2459 0.2422 -0.0998 0.5165 0.0407 0.0847 0.4068 -0.0368 0.2106 -8.8094 -8.6521 2.476 9 1.2042 0.1824 0.1021 4.7362 0.6774 1.1631 0.0158 0.6677 -0.7795 -0.6658 0.0956 0.0502 0.4464 -0.0403 -0.0651 0.807 0.0564 -0.0105 0.52 -0.2515 0.5642 -12.3924 -35.4463 1.2083 10 3.8483 0.124 -1.6344 1.8274 0.5815 4.4265 0.2567 0.0211 0.7128 -0.0892 -0.03 -0.2145 -0.5896 0.4689 -0.1977 0.2956 -0.0255 0.0504 0.3802 0.0203 0.4388 7.6566 -2.6004 30.0114 11 0.7549 -0.0524 -0.32 0.9093 -0.2632 1.0928 0.0228 0.0876 -0.0353 -0.1592 -0.0047 -0.1295 0.0686 0.1563 -0.0246 0.2517 0.0111 0.025 0.1914 -0.0388 0.189 -14.7065 -10.9539 26.7176 12 1.7211 0.8297 -0.4686 2.5709 -0.6675 2.1091 -0.0651 -0.2888 0.4184 0.2293 0.0791 -0.0789 -0.2735 -0.0798 0.0371 0.2824 0.0546 -0.0526 0.3167 -0.1299 0.336 -9.112 27.9122 -15.7651 13 0.9317 0.0626 0.4039 1.0292 0.4107 1.1907 -0.0371 -0.1196 0.1946 0.0202 0.0189 -0.0705 -0.0745 -0.0426 0.0048 0.1602 0.0153 0.0055 0.2007 -0.0233 0.2297 -10.7108 16.3715 -32.2158 14 1.2834 0.1407 0.7794 2.0595 1.0227 2.4339 0.1372 -0.0729 -0.2663 0.136 -0.0201 0.0581 0.6317 -0.1357 -0.0936 0.4057 -0.011 0.0031 0.2721 0.0372 0.228 -15.8619 -9.7726 -21.4649 15 1.7145 0.0773 0.2023 5.8214 -0.0617 2.3649 -0.182 -0.4987 0.807 0.8207 0.1086 -0.2451 -0.6416 0.0349 0.045 0.4636 0.0377 -0.1058 0.39 -0.2086 0.5027 -6.7118 35.1629 -6.3296 16 3.8115 0.7379 2.2132 2.502 1.8972 3.3787 0.0622 0.0021 -0.1582 -0.0476 0.0013 -0.1412 0.1977 0.083 -0.075 0.1638 0.0199 0.0327 0.19 0.0103 0.1929 2.4779 0.8115 -38.0188 17 3.102 -0.2021 -0.2968 3.4146 1.2119 1.5816 -0.0188 -0.2604 -0.0987 0.3436 0.0383 -0.2796 0.3345 0.0685 -0.053 0.3171 0.0294 -0.0312 0.233 -0.0144 0.2912 13.6632 -5.8778 -25.1852 18 4.2111 1.5512 -0.9896 1.8077 -0.2854 0.3808 -0.0358 -0.4619 -0.2465 0.3531 0.0361 -0.3374 0.1 0.1221 0.0217 0.3361 0.0865 -0.0326 0.3286 -0.0196 0.2363 1.7054 -3.1334 -18.5034 19 1.5402 0.0679 0.3198 1.8456 -0.0475 1.1594 -0.0139 -0.1012 0.0293 0.1497 0.052 0.0883 0.1826 -0.0886 0.02 0.2252 -0.026 0.0085 0.2724 -0.0071 0.1715 -18.7505 1.5753 -24.5891 20 2.5936 0.0397 -0.6499 1.3432 0.0434 0.9025 -0.0516 -0.2736 0.0751 0.214 0.0584 -0.1795 -0.0166 -0.0101 -0.0416 0.2302 0.028 -0.0365 0.2915 -0.0437 0.2027 -1.7334 9.0969 -17.3151 21 1.9331 -0.8178 0.6395 1.4773 -0.3185 1.0224 -0.1006 -0.3306 0.0261 0.2496 0.0322 0.0875 -0.0131 -0.233 -0.0572 0.1498 -0.0014 0.0221 0.2808 -0.0142 0.2054 -30.3087 14.2361 -28.74 22 3.5295 -0.5353 0.639 2.1274 0.1877 1.8461 -0.121 -0.5305 0.2685 0.447 0.2112 0.0375 -0.2387 -0.4244 0.0062 0.2723 0.0882 0.0084 0.3886 -0.0732 0.3244 -39.4449 27.0402 -26.6463 23 2.2689 -1.1514 0.5269 1.4052 0.5613 2.1233 -0.0253 -0.0902 0.0414 -0.0088 0.0688 0.2239 0.0244 -0.3235 -0.0198 0.1321 0.0107 -0.0077 0.2288 -0.0245 0.2511 -35.4294 20.8148 -37.66 24 2.1148 -1.1017 -0.2002 1.1603 0.1605 0.7718 0.0737 0.1083 0.1349 -0.0746 -0.0658 -0.0615 -0.0886 -0.0083 0.0162 0.1727 -0.0169 0.0083 0.19 0.0056 0.1809 -15.9278 16.8825 -43.155 25 2.2371 -1.462 0.2007 1.0401 -0.4215 1.098 0.1103 0.0967 0.1401 -0.1549 -0.0725 -0.267 -0.049 0.1004 -0.0218 0.1931 -0.0116 0.0423 0.2135 0.0198 0.2299 1.5899 9.4042 -43.0961 26 3.0114 -1.1637 0.2348 3.8705 -0.6979 1.6199 0.1451 0.3067 0.171 -0.3545 -0.1605 -0.4942 0.1859 0.2767 -0.036 0.3354 0.0686 0.0519 0.3613 -0.0238 0.3699 21.2852 -7.9881 -40.8101
Refinement TLS group Show large table (4 x 26) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 3 through 78 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 79 through 107 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 108 through 141 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 142 through 220 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 221 through 239 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 240 through 266 )7 X-RAY DIFFRACTION 7 chain 'A' and (resid 267 through 332 )8 X-RAY DIFFRACTION 8 chain 'A' and (resid 333 through 367 )9 X-RAY DIFFRACTION 9 chain 'A' and (resid 368 through 409 )10 X-RAY DIFFRACTION 10 chain 'B' and (resid 4 through 124 )11 X-RAY DIFFRACTION 11 chain 'B' and (resid 125 through 409 )12 X-RAY DIFFRACTION 12 chain 'C' and (resid 2 through 110 )13 X-RAY DIFFRACTION 13 chain 'C' and (resid 111 through 232 )14 X-RAY DIFFRACTION 14 chain 'C' and (resid 233 through 367 )15 X-RAY DIFFRACTION 15 chain 'C' and (resid 368 through 409 )16 X-RAY DIFFRACTION 16 chain 'D'