Software Name Version Classification REFMAC5.8.0135refinement iMOSFLM7.2.1data reduction Aimless5.17 data scaling PHASER2.5.7phasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 476DResolution : 2.46→33.91 Å / Cor.coef. Fo :Fc : 0.952 / Cor.coef. Fo :Fc free : 0.906 / SU B : 9.089 / SU ML : 0.224 / Cross valid method : THROUGHOUT / ESU R : 0.632 / ESU R Free : 0.31 / Stereochemistry target values : MAXIMUM LIKELIHOOD / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.26782 101 4.3 % RANDOM Rwork 0.20649 - - - obs 0.21009 2260 98.5 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 Å / Solvent model : BABINET MODEL WITH MASKDisplacement parameters Biso mean : 58.348 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.02 Å2 0.01 Å2 0 Å2 2- - 0.02 Å2 0 Å2 3- - - -0.06 Å2
Refinement step Cycle : 1 / Resolution : 2.46→33.91 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 460 8 16 484
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_d0.009 0.011 514 X-RAY DIFFRACTION r_bond_other_d0.004 0.019 244 X-RAY DIFFRACTION r_angle_refined_deg1.547 1.219 790 X-RAY DIFFRACTION r_angle_other_deg1.824 2.817 580 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_restr0.105 0.2 60 X-RAY DIFFRACTION r_gen_planes_refined0.014 0.02 280 X-RAY DIFFRACTION r_gen_planes_other0.003 0.02 110 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_it6.401 6.063 514 X-RAY DIFFRACTION r_scbond_other6.403 6.068 513 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other8.627 9.085 791 X-RAY DIFFRACTION r_long_range_B_refined11.676 60.654 730 X-RAY DIFFRACTION r_long_range_B_other11.672 60.631 730 X-RAY DIFFRACTION r_rigid_bond_restr