Software Name Version Classification REFMAC5.8.0135refinement HKL-2000data reduction HKL-2000data scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 6DXJResolution : 1.6→30 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.96 / SU B : 5.113 / SU ML : 0.079 / Cross valid method : THROUGHOUT / ESU R : 0.103 / ESU R Free : 0.085 / Stereochemistry target values : MAXIMUM LIKELIHOOD / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.21918 146 4.5 % RANDOM Rwork 0.18691 - - - obs 0.18885 3117 96.8 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 Å / Solvent model : MASKDisplacement parameters Biso mean : 32.686 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.42 Å2 0 Å2 0 Å2 2- - -0.42 Å2 0 Å2 3- - - 0.83 Å2
Refinement step Cycle : 1 / Resolution : 1.6→30 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 161 1 13 175
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_d0.011 0.011 180 X-RAY DIFFRACTION r_bond_other_d0.003 0.02 90 X-RAY DIFFRACTION r_angle_refined_deg1.56 1.156 276 X-RAY DIFFRACTION r_angle_other_deg1.767 3 212 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_restr0.073 0.2 24 X-RAY DIFFRACTION r_gen_planes_refined0.022 0.02 96 X-RAY DIFFRACTION r_gen_planes_other0.004 0.02 42 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_it4.427 3.258 180 X-RAY DIFFRACTION r_scbond_other4.433 3.253 179 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other5.557 4.942 276 X-RAY DIFFRACTION r_long_range_B_refined5.221 31.118 231 X-RAY DIFFRACTION r_long_range_B_other5.034 31.018 230 X-RAY DIFFRACTION r_rigid_bond_restr