Software Name Version Classification PHENIX(1.10pre_2119: ???)refinement XDSdata reduction PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENT / Resolution : 2.394→48.409 Å / SU ML : 0.26 / Cross valid method : FREE R-VALUE / σ(F) : 1.36 / Phase error : 22.76 / Stereochemistry target values : MLRfactor Num. reflection % reflection Rfree 0.2303 3187 5 % Rwork 0.1759 - - obs 0.1786 63698 99.46 %
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELRefinement step Cycle : LAST / Resolution : 2.394→48.409 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 10660 0 0 394 11054
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.008 10811 X-RAY DIFFRACTION f_angle_d0.973 14665 X-RAY DIFFRACTION f_dihedral_angle_d16.085 6476 X-RAY DIFFRACTION f_chiral_restr0.057 1684 X-RAY DIFFRACTION f_plane_restr0.006 1930
LS refinement shell Show large table (7 x 23) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)2.3937-2.4294 0.2687 120 0.2158 2289 X-RAY DIFFRACTION 88 2.4294-2.4674 0.259 138 0.1892 2619 X-RAY DIFFRACTION 100 2.4674-2.5078 0.2783 138 0.1916 2619 X-RAY DIFFRACTION 100 2.5078-2.5511 0.2552 137 0.184 2602 X-RAY DIFFRACTION 100 2.5511-2.5974 0.2707 136 0.1859 2587 X-RAY DIFFRACTION 100 2.5974-2.6474 0.2588 138 0.1859 2623 X-RAY DIFFRACTION 100 2.6474-2.7014 0.2253 139 0.1862 2626 X-RAY DIFFRACTION 100 2.7014-2.7602 0.2724 138 0.1952 2626 X-RAY DIFFRACTION 100 2.7602-2.8244 0.2718 137 0.1903 2601 X-RAY DIFFRACTION 100 2.8244-2.895 0.2573 138 0.1888 2628 X-RAY DIFFRACTION 100 2.895-2.9733 0.2487 139 0.1848 2627 X-RAY DIFFRACTION 100 2.9733-3.0607 0.2696 138 0.1935 2628 X-RAY DIFFRACTION 100 3.0607-3.1595 0.2806 138 0.1938 2622 X-RAY DIFFRACTION 100 3.1595-3.2724 0.2583 139 0.1907 2631 X-RAY DIFFRACTION 100 3.2724-3.4034 0.247 139 0.1887 2642 X-RAY DIFFRACTION 100 3.4034-3.5583 0.2302 140 0.1868 2650 X-RAY DIFFRACTION 100 3.5583-3.7458 0.1969 138 0.1724 2631 X-RAY DIFFRACTION 100 3.7458-3.9804 0.2293 140 0.1566 2652 X-RAY DIFFRACTION 100 3.9804-4.2875 0.2223 141 0.1536 2682 X-RAY DIFFRACTION 100 4.2875-4.7187 0.1781 140 0.1404 2660 X-RAY DIFFRACTION 100 4.7187-5.4007 0.1824 143 0.1481 2698 X-RAY DIFFRACTION 100 5.4007-6.8013 0.2181 144 0.2072 2730 X-RAY DIFFRACTION 100 6.8013-48.4189 0.2274 149 0.1766 2838 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 2.1365 -0.1886 -0.0836 4.5612 0.6957 2.6385 0.0149 0.3645 -0.8912 -0.1777 -0.1253 -1.0125 0.2509 0.5333 -0.0193 0.3027 0.0301 0.1793 0.4333 -0.0227 0.4655 -12.8383 -11.1786 10.2937 2 2.1793 0.0963 0.477 2.1303 0.0112 2.1095 0.2555 0.1395 0.1321 -0.5048 -0.1477 0.0375 0.0621 -0.0968 -0.1944 0.3734 0.0162 0.0832 0.4072 0.033 0.2523 -26.5177 -3.4727 0.9988 3 0.1612 -0.5703 0.2655 3.1662 0.6072 3.204 0.4688 -0.1237 -0.3817 0.0276 -0.076 0.5483 -0.0835 -0.4263 0.0712 0.2817 0.0776 0.0478 0.4352 0.1428 0.3947 -30.8294 -8.4493 5.8534 4 2.0402 -0.1874 0.6012 3.293 -0.2003 3.5884 0.3969 0.0126 0.0419 -0.6574 0.1635 0.1408 0.6875 -0.826 -0.3479 0.5023 -0.0557 0.0431 0.4965 0.06 0.313 -29.5567 -14.6505 2.7364 5 1.5601 0.579 0.1019 1.7857 -0.2658 1.0322 0.0166 0.021 -0.0651 -0.1944 0.139 0.1423 -0.0444 -0.1018 -0.1234 0.2063 0.0057 -0.0016 0.2541 0.0238 0.2304 -30.3846 -7.9892 22.3011 6 1.1076 -0.0838 -0.5644 2.0349 0.329 3.2919 0.2681 -0.1046 0.2454 -0.1786 -0.1339 -0.4343 -0.5928 0.1692 -0.1651 0.3163 -0.0365 0.089 0.2398 0.007 0.3631 -20.749 3.8788 15.7305 7 3.2567 -0.7021 0.7793 1.9829 -0.6961 1.3959 -0.1018 0.0021 -0.0222 0.0993 0.062 -0.1746 0.2488 -0.0537 0.0776 0.381 -0.0129 -0.0879 0.3198 -0.0749 0.2621 -25.5096 3.6042 58.4012 8 1.5221 0.0759 0.8087 1.2993 0.1613 0.9684 -0.1262 -0.0206 0.1734 0.0197 0.002 0.0148 0.03 -0.1692 0.103 0.2908 -0.0023 -0.0277 0.3039 -0.0156 0.2035 -39.4033 6.423 49.2816 9 2.1497 0.4201 1.0688 2.9676 -0.2338 3.2024 -0.0125 -0.3887 0.1543 0.6039 -0.2746 -0.3407 -0.4885 -0.2196 0.2041 0.4658 -0.0027 -0.1854 0.3406 -0.0113 0.4377 -15.6045 -26.8021 46.3327 10 1.488 -0.6613 0.5846 1.2814 -0.724 0.6261 0.1159 -0.0536 -0.1707 0.153 -0.002 -0.0881 0.0993 -0.0488 -0.1099 0.2968 -0.0312 -0.0424 0.2609 0.004 0.2902 -27.9952 -28.8391 35.0398 11 2.9871 -0.8501 -0.6524 3.2863 0.3625 2.7216 0.3769 0.0728 0.0547 -0.8527 -0.1879 -0.0979 -0.0641 0.003 -0.1017 0.5065 0.0551 -0.1056 0.3009 -0.0544 0.3653 -56.0975 -28.7106 4.5731 12 1.233 -0.182 0.0432 2.6011 0.4853 0.9875 0.1454 -0.1801 -0.0534 -0.0357 -0.1376 0.0776 0.1423 -0.1108 -0.0119 0.2688 -0.0543 -0.1031 0.2712 0.0177 0.3396 -59.161 -26.5171 20.8726 13 2.2341 0.1719 -0.2685 2.0593 0.7301 0.8048 0.0284 -0.407 0.0575 0.1605 -0.3532 0.6805 -0.0272 -0.3425 0.2189 0.3236 0.016 -0.0622 0.4957 -0.18 0.4719 -72.7675 3.1247 30.0652 14 1.2512 -0.4398 0.0557 2.2997 0.4959 1.4205 -0.0043 -0.0557 0.1907 -0.2653 -0.2419 0.1094 -0.198 -0.124 0.1915 0.2938 0.0101 -0.1186 0.2998 -0.0499 0.3266 -60.9958 4.852 21.8743 15 1.8191 0.451 0.8224 1.6053 0.2914 0.3963 0.1012 -0.5961 -0.0033 0.0596 0.1201 0.8047 0.1523 -0.4917 -0.2507 0.5215 -0.1823 0.0405 0.8092 0.1673 0.5963 -66.8338 -11.7099 57.2987 16 1.8162 0.2217 -0.2809 1.3325 -0.1982 1.3109 -0.0624 -0.32 -0.3843 0.0683 0.1704 0.3374 0.4843 -0.396 -0.074 0.5975 -0.1904 -0.0406 0.5163 0.1319 0.3987 -54.2736 -19.4583 55.8097
Refinement TLS group Show large table (4 x 16) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resid 2 through 15 )2 X-RAY DIFFRACTION 2 chain 'A' and (resid 16 through 44 )3 X-RAY DIFFRACTION 3 chain 'A' and (resid 45 through 58 )4 X-RAY DIFFRACTION 4 chain 'A' and (resid 59 through 91 )5 X-RAY DIFFRACTION 5 chain 'A' and (resid 92 through 184 )6 X-RAY DIFFRACTION 6 chain 'A' and (resid 185 through 246 )7 X-RAY DIFFRACTION 7 chain 'B' and (resid 1 through 91 )8 X-RAY DIFFRACTION 8 chain 'B' and (resid 92 through 246 )9 X-RAY DIFFRACTION 9 chain 'C' and (resid 2 through 91 )10 X-RAY DIFFRACTION 10 chain 'C' and (resid 92 through 246 )11 X-RAY DIFFRACTION 11 chain 'D' and (resid 2 through 91 )12 X-RAY DIFFRACTION 12 chain 'D' and (resid 92 through 246 )13 X-RAY DIFFRACTION 13 chain 'E' and (resid 1 through 108 )14 X-RAY DIFFRACTION 14 chain 'E' and (resid 109 through 246 )15 X-RAY DIFFRACTION 15 chain 'F' and (resid 2 through 108 )16 X-RAY DIFFRACTION 16 chain 'F'