Software Name Version Classification REFMAC5.8.0049refinement HKL-2000data reduction HKL-2000data scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1DNSResolution : 1.9→23.44 Å / Cor.coef. Fo :Fc : 0.965 / Cor.coef. Fo :Fc free : 0.96 / SU B : 3.969 / SU ML : 0.104 / Cross valid method : THROUGHOUT / ESU R : 0.162 / ESU R Free : 0.15 / Stereochemistry target values : MAXIMUM LIKELIHOOD / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.25416 195 4.8 % RANDOM Rwork 0.21696 - - - obs 0.21857 3841 99.56 % -
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 : 33.77 Å2 Baniso -1 Baniso -2 Baniso -3 1- 0.01 Å2 -0 Å2 0 Å2 2- - 0.03 Å2 -0 Å2 3- - - -0.05 Å2
Refinement step Cycle : 1 / Resolution : 1.9→23.44 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 298 58 3 359
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_d0.037 0.019 394 X-RAY DIFFRACTION r_bond_other_d0.038 0.025 184 X-RAY DIFFRACTION r_angle_refined_deg3.485 2.234 606 X-RAY DIFFRACTION r_angle_other_deg4.588 3.336 440 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_restr0.166 0.2 70 X-RAY DIFFRACTION r_gen_planes_refined0.02 0.021 206 X-RAY DIFFRACTION r_gen_planes_other0.003 0.022 72 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_it3.58 3.547 394 X-RAY DIFFRACTION r_scbond_other3.575 3.554 395 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.877 5.333 607 X-RAY DIFFRACTION r_long_range_B_refined5.501 33.694 572 X-RAY DIFFRACTION r_long_range_B_other5.496 33.76 573 X-RAY DIFFRACTION r_rigid_bond_restr