Software Name Version Classification REFMAC5.8.0135refinement CrysalisPro171.37.35data reduction CrysalisPro171.37.35data scaling PHASER2.5.7phasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1D29Resolution : 2→34.76 Å / Cor.coef. Fo :Fc : 0.963 / Cor.coef. Fo :Fc free : 0.932 / SU B : 5.277 / SU ML : 0.144 / Cross valid method : THROUGHOUT / ESU R : 0.215 / ESU R Free : 0.207 / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.29214 250 5.2 % RANDOM Rwork 0.21864 - - - obs 0.2226 4524 99.54 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 ÅDisplacement parameters Biso mean : 31.01 Å2 Baniso -1 Baniso -2 Baniso -3 1- 1.54 Å2 0 Å2 0 Å2 2- - 0.65 Å2 -0 Å2 3- - - -2.19 Å2
Refinement step Cycle : 1 / Resolution : 2→34.76 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 486 2 56 544
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 0.011 544 X-RAY DIFFRACTION r_bond_other_d0.004 0.02 272 X-RAY DIFFRACTION r_angle_refined_deg1.776 1.17 836 X-RAY DIFFRACTION r_angle_other_deg1.819 3 644 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_restr0.081 0.2 72 X-RAY DIFFRACTION r_gen_planes_refined0.02 0.02 284 X-RAY DIFFRACTION r_gen_planes_other0.002 0.02 116 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_it3.37 3.143 544 X-RAY DIFFRACTION r_scbond_other3.368 3.144 543 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.801 4.728 837 X-RAY DIFFRACTION r_long_range_B_refined7.142 29.775 814 X-RAY DIFFRACTION r_long_range_B_other6.484 29.529 790 X-RAY DIFFRACTION r_rigid_bond_restr