Software Name Version Classification REFMAC5.5.0110refinement MOSFLMdata reduction SCALAdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : PDB ENTRY 1S2RResolution : 1.42→33.04 Å / Cor.coef. Fo :Fc : 0.972 / Cor.coef. Fo :Fc free : 0.949 / SU B : 1.641 / SU ML : 0.064 / Cross valid method : THROUGHOUT / ESU R : 0.076 / ESU R Free : 0.09 / Stereochemistry target values : MAXIMUM LIKELIHOODDetails : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLYRfactor Num. reflection % reflection Selection details Rfree 0.25036 520 4.7 % RANDOM Rwork 0.1841 - - - obs 0.18718 10451 95.88 % -
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 : 16.275 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.02 Å2 0 Å2 0 Å2 2- - -0.05 Å2 0 Å2 3- - - 0.07 Å2
Refinement step Cycle : LAST / Resolution : 1.42→33.04 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 486 28 109 623
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 0.021 574 X-RAY DIFFRACTION r_bond_other_d0.014 0.02 238 X-RAY DIFFRACTION r_angle_refined_deg3.408 2.986 879 X-RAY DIFFRACTION r_angle_other_deg1.448 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_restr0.142 0.2 94 X-RAY DIFFRACTION r_gen_planes_refined0.031 0.02 287 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_it2.381 3 574 X-RAY DIFFRACTION r_scbond_otherX-RAY DIFFRACTION r_scangle_it3.283 4.5 879 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