Software Name Version Classification REFMAC5.8.0155refinement CrysalisProdata reduction SCALAdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : 1D29Resolution : 2.3→34.98 Å / Cor.coef. Fo :Fc : 0.936 / Cor.coef. Fo :Fc free : 0.912 / SU B : 9.1 / SU ML : 0.212 / Cross valid method : THROUGHOUT / ESU R : 0.391 / ESU R Free : 0.295 / Details : HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONSRfactor Num. reflection % reflection Selection details Rfree 0.31207 150 4.6 % RANDOM Rwork 0.24462 - - - obs 0.24765 3114 99.39 % -
Solvent computation Ion probe radii : 0.8 Å / Shrinkage radii : 0.8 Å / VDW probe radii : 1.2 ÅDisplacement parameters Biso mean : 31.768 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.02 Å2 -0 Å2 0 Å2 2- - 0.05 Å2 -0 Å2 3- - - -0.03 Å2
Refinement step Cycle : 1 / Resolution : 2.3→34.98 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 0 486 6 15 507
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_d0.008 0.011 548 X-RAY DIFFRACTION r_bond_other_d0.003 0.02 278 X-RAY DIFFRACTION r_angle_refined_deg1.733 1.183 842 X-RAY DIFFRACTION r_angle_other_deg1.832 3 656 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_restr0.091 0.2 72 X-RAY DIFFRACTION r_gen_planes_refined0.015 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_it3.208 3.236 548 X-RAY DIFFRACTION r_scbond_other3.207 3.251 549 X-RAY DIFFRACTION r_scangle_itX-RAY DIFFRACTION r_scangle_other4.115 4.858 843 X-RAY DIFFRACTION r_long_range_B_refined6.741 28.353 758 X-RAY DIFFRACTION r_long_range_B_other6.723 28.31 757 X-RAY DIFFRACTION r_rigid_bond_restr