Software Name Version Classification REFMAC5.8.0069refinement HKL-20001 data reduction HKL-20001 data scaling PHASER1 phasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1dnsResolution : 1.6→38.85 Å / Cor.coef. Fo :Fc : 0.969 / Cor.coef. Fo :Fc free : 0.954 / SU B : 1.93 / SU ML : 0.065 / Cross valid method : THROUGHOUT / ESU R : 0.086 / ESU R Free : 0.083 / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.20811 307 5 % RANDOM Rwork 0.18848 - - - obs 0.18948 5882 97.36 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 ÅDisplacement parameters Biso mean : 24.167 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0 Å2 0 Å2 0 Å2 2- - 0 Å2 0 Å2 3- - - -0.01 Å2
Refinement step Cycle : 1 / Resolution : 1.6→38.85 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 322 0 25 347
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_d0.026 0.013 352 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 174 X-RAY DIFFRACTION r_angle_refined_deg3.505 1.576 520 X-RAY DIFFRACTION r_angle_other_deg2.95 3 406 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_restr0.623 0.2 56 X-RAY DIFFRACTION r_gen_planes_refined0.024 0.02 184 X-RAY DIFFRACTION r_gen_planes_other0.003 0.02 76 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_it2.165 2.527 352 X-RAY DIFFRACTION r_scbond_other2.167 2.527 351 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other2.944 3.78 520 X-RAY DIFFRACTION r_long_range_B_refined3.603 25.908 527 X-RAY DIFFRACTION r_long_range_B_other3.53 25.822 516 X-RAY DIFFRACTION r_rigid_bond_restr