Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

Acta Crystallogr D Biol Crystallogr. 1999 Nov;55(Pt 11):1872-7. doi: 10.1107/s090744499901029x.

Abstract

It has recently been shown that the standard deviation of local r.m. s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999). Acta Cryst. D55, 501-505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit cell, is also a good measure of the presence of distinct solvent and protein regions. The correlation of local r.m.s. density is essentially a measure of how contiguous the solvent (and protein) regions are in the electron-density map. This statistic can be calculated in real space or in reciprocal space and has potential uses in evaluation of heavy-atom solutions in the MIR and MAD methods as well as for evaluation of trial phase sets in ab initio phasing procedures.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Bacterial Proteins / chemistry
  • Computer Simulation
  • Crystallography, X-Ray / methods*
  • Macromolecular Substances
  • Proteins / chemistry*
  • Rhodococcus
  • Software
  • Solvents / chemistry

Substances

  • Bacterial Proteins
  • Macromolecular Substances
  • Proteins
  • Solvents