Software Name Version Classification REFMAC5.8.0073refinement PHENIXrefinement Aimlessdata scaling XDSdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 5BXWResolution : 2.4→40.51 Å / Cor.coef. Fo :Fc : 0.946 / Cor.coef. Fo :Fc free : 0.919 / Cross valid method : THROUGHOUT / ESU R Free : 0.311 / Stereochemistry target values : MAXIMUM LIKELIHOOD / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.31275 194 9.3 % RANDOM Rwork 0.24536 - - - obs 0.25046 1898 97.67 % -
Solvent computation Ion probe radii : 0.9 Å / Shrinkage radii : 0.9 Å / VDW probe radii : 1.3 Å / Solvent model : MASKDisplacement parameters Biso mean : 49.278 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.01 Å2 -0 Å2 -0 Å2 2- - -0.01 Å2 0 Å2 3- - - 0.02 Å2
Refinement step Cycle : 1 / Resolution : 2.4→40.51 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 293 2 6 301
Refine LS restraints Show large table (5 x 38) Hide large table Refine-ID Type Dev ideal Dev ideal target Number X-RAY DIFFRACTION r_bond_refined_d0.005 0.011 331 X-RAY DIFFRACTION r_bond_other_d0.001 0.02 158 X-RAY DIFFRACTION r_angle_refined_deg1.22 1.15 511 X-RAY DIFFRACTION r_angle_other_deg2.817 3 374 X-RAY DIFFRACTION r_dihedral_angle_1_degX-RAY DIFFRACTION r_dihedral_angle_2_degX-RAY DIFFRACTION r_dihedral_angle_3_degX-RAY DIFFRACTION r_dihedral_angle_4_degX-RAY DIFFRACTION r_chiral_restr0.135 0.2 42 X-RAY DIFFRACTION r_gen_planes_refined0.008 0.02 176 X-RAY DIFFRACTION r_gen_planes_other0.007 0.02 70 X-RAY DIFFRACTION r_nbd_refinedX-RAY DIFFRACTION r_nbd_otherX-RAY DIFFRACTION r_nbtor_refinedX-RAY DIFFRACTION r_nbtor_otherX-RAY DIFFRACTION r_xyhbond_nbd_refinedX-RAY DIFFRACTION r_xyhbond_nbd_otherX-RAY DIFFRACTION r_metal_ion_refinedX-RAY DIFFRACTION r_metal_ion_otherX-RAY DIFFRACTION r_symmetry_vdw_refinedX-RAY DIFFRACTION r_symmetry_vdw_otherX-RAY DIFFRACTION r_symmetry_hbond_refinedX-RAY DIFFRACTION r_symmetry_hbond_otherX-RAY DIFFRACTION r_symmetry_metal_ion_refinedX-RAY DIFFRACTION r_symmetry_metal_ion_otherX-RAY DIFFRACTION r_mcbond_itX-RAY DIFFRACTION r_mcbond_otherX-RAY DIFFRACTION r_mcangle_itX-RAY DIFFRACTION r_mcangle_otherX-RAY DIFFRACTION r_scbond_it0.74 5.092 330 X-RAY DIFFRACTION r_scbond_other0.739 331 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other1.263 7.662 511 X-RAY DIFFRACTION r_long_range_B_refined1.922 490 X-RAY DIFFRACTION r_long_range_B_other1.923 491 X-RAY DIFFRACTION r_rigid_bond_restr