Software Name Version Classification PHENIX(dev_5243: ???)refinement Aimlessdata scaling XDSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 1.6→48.61 Å / SU ML : 0.17 / Cross valid method : FREE R-VALUE / σ(F) : 1.34 / Phase error : 19.37 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.1956 2799 5.05 % Rwork 0.1638 - - obs 0.1653 55464 99.98 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.1 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 1.6→48.61 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 3212 0 76 273 3561
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.009 3422 X-RAY DIFFRACTION f_angle_d1.01 4668 X-RAY DIFFRACTION f_dihedral_angle_d13.695 1371 X-RAY DIFFRACTION f_chiral_restr0.064 529 X-RAY DIFFRACTION f_plane_restr0.011 596
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 (%)1.6-1.63 0.3365 158 0.2884 2574 X-RAY DIFFRACTION 100 1.63-1.66 0.276 127 0.2592 2615 X-RAY DIFFRACTION 100 1.66-1.69 0.2427 138 0.2226 2600 X-RAY DIFFRACTION 100 1.69-1.72 0.2756 154 0.2171 2559 X-RAY DIFFRACTION 100 1.72-1.76 0.2241 138 0.2108 2609 X-RAY DIFFRACTION 100 1.76-1.8 0.2223 137 0.1981 2631 X-RAY DIFFRACTION 100 1.8-1.85 0.2232 148 0.1909 2560 X-RAY DIFFRACTION 100 1.85-1.9 0.2183 116 0.1879 2626 X-RAY DIFFRACTION 100 1.9-1.95 0.2431 119 0.1766 2644 X-RAY DIFFRACTION 100 1.95-2.02 0.1945 137 0.1699 2613 X-RAY DIFFRACTION 100 2.02-2.09 0.1931 143 0.1615 2602 X-RAY DIFFRACTION 100 2.09-2.17 0.2042 144 0.1511 2621 X-RAY DIFFRACTION 100 2.17-2.27 0.1992 160 0.1555 2604 X-RAY DIFFRACTION 100 2.27-2.39 0.2041 142 0.1575 2646 X-RAY DIFFRACTION 100 2.39-2.54 0.2053 130 0.1575 2630 X-RAY DIFFRACTION 100 2.54-2.74 0.2085 140 0.1585 2659 X-RAY DIFFRACTION 100 2.74-3.01 0.1714 138 0.1675 2646 X-RAY DIFFRACTION 100 3.01-3.45 0.1948 143 0.165 2676 X-RAY DIFFRACTION 100 3.45-4.34 0.1656 131 0.1337 2722 X-RAY DIFFRACTION 100 4.34-48.61 0.1703 156 0.1555 2828 X-RAY DIFFRACTION 100
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 16) 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 7.0714 2.2706 -2.397 3.4981 -1.1126 2.0081 -0.5113 -0.1498 -0.804 -0.0511 0.0549 -0.5914 0.3861 0.1255 0.5241 0.2597 0.0301 0.0119 0.1738 0.0186 0.2741 9.665 -18.963 23.687 2 7.5989 0.9804 -0.6028 1.7921 -0.9719 1.4753 0.0862 -0.7299 -0.465 0.14 -0.1393 -0.152 0.1515 0.1818 -0.0121 0.2286 0.0397 -0.0005 0.1912 0.0306 0.1982 2.816 -16.032 27.938 3 0.9406 0.1299 -0.4296 0.5257 0.0713 1.6571 -0.0045 0.1758 0.0275 -0.0658 -0.013 0.0607 -0.0814 -0.1258 0.0144 0.1351 -0.0195 0.007 0.1526 -0.0049 0.1382 -9.877 -3.459 7.372 4 8.3723 -5.4033 4.3967 7.9422 -0.3292 8.1427 0.13 -0.3772 -0.6678 -0.1603 0.242 0.2092 0.7156 -0.444 -0.35 0.2495 -0.0906 0.0258 0.2161 -0.0133 0.2579 -10.617 -15.589 1.029 5 1.3099 -0.3204 0.9385 0.7617 -0.6965 4.8319 -0.0598 0.258 -0.1149 -0.1709 -0.0274 0.0351 0.2522 0.0757 0.074 0.1868 -0.0338 0.0073 0.1776 -0.0246 0.1658 -3.803 -9.562 0.514 6 5.4405 1.7801 -0.0599 3.4171 0.429 4.2222 -0.0159 0.3899 -0.0661 0.0107 0.0322 0.1525 0.0261 -0.3631 -0.0131 0.1534 0.0577 0.008 0.2282 0.0038 0.1498 -13.104 1.386 0.063 7 2.7893 0.1429 -1.4614 2.9821 1.5484 2.0229 -0.0416 0.2654 -0.081 -0.4025 0.0432 -0.1603 -0.1395 0.2831 -0.0259 0.1829 0.009 0.0189 0.2271 0.0107 0.1252 2.099 -1.627 -7.116 8 5.9119 -0.9793 -0.1321 6.8539 -3.7752 4.6759 0.0861 0.0655 0.2828 0.0894 0.0594 0.3545 -0.1539 0.1023 -0.1748 0.1521 0.011 -0.0264 0.1984 -0.0468 0.2099 -23.329 2.7 15.988 9 5.084 -3.4426 5.0541 2.7852 -3.1427 6.7996 -0.1793 -0.2913 -0.0907 0.2251 0.1946 0.1293 -0.0261 -0.1361 -0.0089 0.1967 -0.0058 0.0304 0.1891 -0.0008 0.1484 -17.373 -5.886 24.556 10 5.7078 2.9089 -4.626 8.7664 -2.08 3.8448 0.206 -0.0726 0.005 0.0621 -0.1453 0.4844 -0.3081 -0.3785 -0.0414 0.1269 0.0397 -0.037 0.3081 -0.005 0.2164 -29.572 -1.629 8.06 11 2.3279 0.2869 0.0962 0.6119 0.2126 0.1664 0.0271 -0.0088 0.0199 0.0117 0.03 -0.0372 0.0227 0.0013 -0.0521 0.173 0.0074 -0.009 0.1531 -0.0034 0.1319 5.44 0.754 16.738 12 6.3312 3.4465 -0.0905 3.9887 -0.3742 3.4691 -0.0811 -0.1945 -0.2059 0.2418 0.0487 -0.016 0.0386 0.2133 0.0064 0.1453 0.0331 0.0034 0.1487 0.0129 0.1672 7.885 -12.511 18.037 13 5.6945 -3.3683 0.4764 7.3684 2.032 3.1637 0.1065 -0.6996 0.0845 0.1888 0.0498 0.2156 -0.126 -0.0765 -0.1442 0.211 -0.0172 0.0362 0.253 -0.008 0.1771 5.257 7.005 25.757 14 7.5535 4.174 -0.4099 3.1473 -0.31 0.0294 -0.1158 0.109 0.2317 -0.0863 0.1695 0.0292 -0.0073 0.009 -0.0618 0.1386 0.0049 0.0133 0.1414 -0.0251 0.1098 2.525 6.504 15.709 15 3.5528 1.4468 1.4501 5.881 -2.7779 4.2171 0.2979 -0.5243 -0.1787 0.8572 -0.2566 -0.1269 -0.1968 0.1612 -0.1455 0.2978 0.011 0.0302 0.2762 -0.0466 0.206 17.092 0.107 25.754 16 3.1995 1.1024 0.1325 2.7184 -0.3683 2.1685 -0.0511 0.1426 0.0856 -0.2328 0.0838 -0.0847 0.0315 0.1295 -0.0325 0.1224 0.0072 0.0128 0.1656 -0.0103 0.1283 12.891 2.893 6.907
Refinement TLS group Show large table (6 x 16) Hide large table ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 ( CHAIN A AND RESID 7:23 )A7 - 23 2 X-RAY DIFFRACTION 2 ( CHAIN A AND RESID 24:48 )A24 - 48 3 X-RAY DIFFRACTION 3 ( CHAIN A AND RESID 49:93 )A49 - 93 4 X-RAY DIFFRACTION 4 ( CHAIN A AND RESID 94:117 )A94 - 117 5 X-RAY DIFFRACTION 5 ( CHAIN A AND RESID 118:152 )A118 - 152 6 X-RAY DIFFRACTION 6 ( CHAIN A AND RESID 153:187 )A153 - 187 7 X-RAY DIFFRACTION 7 ( CHAIN A AND RESID 188:210 )A188 - 210 8 X-RAY DIFFRACTION 8 ( CHAIN B AND RESID 8:23 )B8 - 23 9 X-RAY DIFFRACTION 9 ( CHAIN B AND RESID 24:38 )B24 - 38 10 X-RAY DIFFRACTION 10 ( CHAIN B AND RESID 39:48 )B39 - 48 11 X-RAY DIFFRACTION 11 ( CHAIN B AND RESID 49:78 )B49 - 78 12 X-RAY DIFFRACTION 12 ( CHAIN B AND RESID 79:94 )B79 - 94 13 X-RAY DIFFRACTION 13 ( CHAIN B AND RESID 95:117 )B95 - 117 14 X-RAY DIFFRACTION 14 ( CHAIN B AND RESID 118:147 )B118 - 147 15 X-RAY DIFFRACTION 15 ( CHAIN B AND