Software Name Version Classification Aimless0.5.8data scaling PHENIXrefinement PDB_EXTRACT3.15 data extraction XDSdata reduction Cootmodel building
Refinement Method to determine structure : FOURIER SYNTHESISStarting model : 2Q0IResolution : 1.9→48.66 Å / SU ML : 0.2 / Cross valid method : FREE R-VALUE / σ(F) : 1.35 / Phase error : 19.71 / Stereochemistry target values : MLRfactor Num. reflection % reflection Selection details Rfree 0.1979 1251 4.87 % Random selection Rwork 0.1636 24425 - - obs 0.1653 25676 99.98 % -
Solvent computation Shrinkage radii : 0.9 Å / VDW probe radii : 1.11 Å / Solvent model : FLAT BULK SOLVENT MODELDisplacement parameters Biso max : 140.18 Å2 / Biso mean : 40.8004 Å2 / Biso min : 16.56 Å2 Refinement step Cycle : final / Resolution : 1.9→48.66 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 2389 0 23 195 2607 Biso mean - - 41.81 40.79 - Num. residues - - - - 301
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.018 2524 X-RAY DIFFRACTION f_angle_d0.883 3428 X-RAY DIFFRACTION f_chiral_restr0.049 371 X-RAY DIFFRACTION f_plane_restr0.005 450 X-RAY DIFFRACTION f_dihedral_angle_d12.416 1518
LS refinement shell Refine-ID : X-RAY DIFFRACTION / Total num. of bins used : 9 / % reflection obs : 100 %
Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Num. reflection all 1.9-1.9761 0.3014 121 0.242 2667 2788 1.9761-2.066 0.244 134 0.2145 2650 2784 2.066-2.175 0.2312 152 0.1898 2668 2820 2.175-2.3112 0.2106 133 0.1749 2676 2809 2.3112-2.4897 0.1881 140 0.1589 2675 2815 2.4897-2.7402 0.1985 128 0.1644 2721 2849 2.7402-3.1367 0.2212 146 0.1673 2721 2867 3.1367-3.9516 0.1824 157 0.1486 2738 2895 3.9516-48.6756 0.1747 140 0.1508 2909 3049
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 7) 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 1.9109 -0.8952 -0.1617 2.8808 -0.4188 1.9277 -0.0737 -0.089 -0.1502 0.2833 0.1173 0.4002 -0.0599 -0.318 -0.0411 0.2518 0.035 0.0408 0.2598 0.0198 0.2635 -31.9939 -9.0848 -14.9269 2 1.8305 -0.4213 -0.3891 1.753 0.2227 0.3346 0.0076 -0.7807 -0.1897 0.8006 0.0605 0.1777 0.1124 -0.2452 0.049 0.4861 0.0245 0.0929 0.4807 0.1101 0.2302 -29.921 -11.2095 -2.731 3 1.802 -0.6367 1.9587 1.2647 -2.2965 4.6104 -0.2707 -0.6266 0.5023 0.7456 -0.1576 -0.0018 -0.4238 -0.0741 -0.2388 0.6945 0.1234 -0.0225 0.5054 -0.1654 0.3542 -27.6117 3.9173 -0.3007 4 2.2209 0.6064 0.1636 0.9292 0.1258 1.3848 -0.0276 -0.6648 0.1186 0.4789 0.106 0.2867 -0.1934 -0.4485 0.0359 0.578 0.1119 0.0763 0.4525 0.0494 0.2893 -31.3476 -6.8232 -4.2023 5 2.3436 -0.3349 -0.4849 0.9136 0.0446 1.6766 -0.1277 -0.0328 -0.2567 0.2902 0.0723 -0.0011 0.1494 0.0376 0.0511 0.2741 0.0251 -0.0502 0.1788 -0.0098 0.252 -17.5956 -13.7242 -15.6662 6 1.3088 0.9929 -0.2429 2.1798 0.3091 1.0549 -0.0613 -0.0388 -0.1449 0.1993 0.0772 -0.3114 -0.0624 0.1847 -0.0108 0.2652 0.0409 -0.0845 0.2289 -0.0171 0.2528 -6.8016 -5.1571 -17.7805 7 3.3817 0.802 -0.1061 0.8787 0.2486 0.7967 0.1429 -0.1091 0.882 0.1787 -0.0757 0.2613 -0.3639 -0.1103 -0.1081 0.5508 0.0575 -0.1004 0.2708 -0.0231 0.5345 -12.6343 11.5386 -14.4582
Refinement TLS group Show large table (6 x 145) 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 18 through 77 )) or ( chain 'A' and resid 999 ) or ( chain 'S' and resid 4 ) or ( chain 'S' and resid 10 ) or ( chain 'S' and resid 12 ) or ( chain 'S' and resid 13 ) or ( chain 'S' and resid 14 ) or ( chain 'S' and resid 19 ) or ( chain 'S' and resid 23 ) or ( chain 'S' and resid 25 ) or ( chain 'S' and resid 32 ) or ( chain 'S' and resid 40 ) or ( chain 'S' and resid 48 ) or ( chain 'S' and resid 57 ) or ( chain 'S' and resid 59 ) or ( chain 'S' and resid 60 ) or ( chain 'S' and resid 61 ) or ( chain 'S' and resid 65 ) or ( chain 'S' and resid 69 ) or ( chain 'S' and resid 75 ) or (