Software Name Version Classification REFMAC5.8.0135refinement CrysalisProdata reduction CrysalisProdata collection PHASERphasing CrysalisProdata scaling
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 5JU4Resolution : 2.3→34.76 Å / Cor.coef. Fo :Fc : 0.948 / Cor.coef. Fo :Fc free : 0.906 / SU B : 9.995 / SU ML : 0.229 / Cross valid method : THROUGHOUT / ESU R : 0.506 / ESU R Free : 0.282 / Stereochemistry target values : MAXIMUM LIKELIHOOD / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.25839 291 10.1 % RANDOM Rwork 0.21597 - - - obs 0.2203 2600 90.12 % -
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 : 38.036 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.09 Å2 0 Å2 -0 Å2 2- - -0.07 Å2 0 Å2 3- - - -0.02 Å2
Refinement step Cycle : 1 / Resolution : 2.3→34.76 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 486 21 2 509
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_d0.008 0.011 567 X-RAY DIFFRACTION r_bond_other_d0.003 0.02 287 X-RAY DIFFRACTION r_angle_refined_deg1.559 1.206 869 X-RAY DIFFRACTION r_angle_other_deg1.854 3 670 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_restr0.074 0.2 72 X-RAY DIFFRACTION r_gen_planes_refined0.011 0.02 315 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 135 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_it3.106 3.905 567 X-RAY DIFFRACTION r_scbond_other3.104 3.906 568 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.441 5.854 870 X-RAY DIFFRACTION r_long_range_B_refined5.775 37.617 794 X-RAY DIFFRACTION r_long_range_B_other5.772 37.627 795 X-RAY DIFFRACTION r_rigid_bond_restr