Software Name Version Classification REFMAC5.5.0110refinement MOSFLMdata reduction SCALAdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : PDB ENTRY 1S2RResolution : 1.2→14.4 Å / Cor.coef. Fo :Fc : 0.979 / Cor.coef. Fo :Fc free : 0.963 / SU B : 1.282 / SU ML : 0.032 / Cross valid method : THROUGHOUT / ESU R : 0.042 / ESU R Free : 0.047 / Stereochemistry target values : MAXIMUM LIKELIHOODDetails : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES - REFINED INDIVIDUALLYRfactor Num. reflection % reflection Selection details Rfree 0.20308 1053 5.1 % RANDOM Rwork 0.15286 - - - obs 0.15536 19484 99.99 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.4 Å / Solvent model : BABINET MODEL WITH MASKDisplacement parameters Biso mean : 14.068 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.28 Å2 0 Å2 0 Å2 2- - -0.28 Å2 0 Å2 3- - - 0 Å2
Refinement step Cycle : LAST / Resolution : 1.2→14.4 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 486 31 180 697
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_d0.025 0.021 575 X-RAY DIFFRACTION r_bond_other_d0.002 0.02 238 X-RAY DIFFRACTION r_angle_refined_deg2.724 2.98 881 X-RAY DIFFRACTION r_angle_other_deg1.374 3.03 579 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_restr0.147 0.2 94 X-RAY DIFFRACTION r_gen_planes_refined0.038 0.02 288 X-RAY DIFFRACTION r_gen_planes_other0.001 0.021 57 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_it3.76 3 575 X-RAY DIFFRACTION r_scbond_otherX-RAY DIFFRACTION r_scangle_it4.922 4.5 881 X-RAY DIFFRACTION r_scangle_otherX-RAY DIFFRACTION r_long_range_B_refinedX-RAY DIFFRACTION r_long_range_B_otherX-RAY DIFFRACTION r_rigid_bond_restr