The success rate of processed predicted models in molecular replacement: implications for experimental phasing in the AlphaFold era.

ABSTRACT: The availability of highly accurate protein structure predictions from AlphaFold2 (AF2) and similar tools has hugely expanded the applicability of molecular replacement (MR) for crystal structure solution. Many structures can be solved routinely using raw models, structures processed to remove unreliable parts or models split into distinct structural units. There is therefore an open question around how many and which cases still require experimental phasing methods such as single-wavelength anomalous diffraction (SAD). Here, this question is addressed using a large set of PDB depositions that were solved by SAD. A large majority (87%) could be solved using unedited or minimally edited AF2 predictions. A further 18 (4%) yield straightforwardly to MR after splitting of the AF2 prediction us

SUBMITTER: Keegan RM 

PROVIDER: S-EPMC11544426 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature