view article

Figure 4
Average (a) Rwork, (b) Rfree and (c) RfreeRwork as a function of perturbation strength (Å) for semi-empirical (PM7), ab initio (HF/6-31G-D3), density functional [RI-BP86/SV(P)] and standard (cctbx) refinement. The average (ten trials per perturbation) starting Rwork values are 0.15, 0.27, 0.35, 0.44 and 0.55, respectively, for each perturbation dose from 0.3 to 1.5 Å. Random noise (5%) was added to Fobs; therefore, R is expected to be around 0.05, which would correspond to the ideal structure.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Follow Acta Cryst. D
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds