title: Anomalous signal of solvent bromides used for phasing of lysozyme.
abstract: The anomalous signal of bromide ions, present in the crystal structure of tetragonal hen egg-white lysozyme through the substitution of NaCl by NaBr in the crystallization medium, was used for phasing of X-ray data collected to 1.7 A resolution with a wavelength near the absorption edge of bromine. Phasing of a single wavelength data set, based purely on anomalous deltaf " contribution, led to easily interpretable electron density, equivalent to the complete multiwavelength anonalous dispersion phasing based on four-wavelength data. The classic small-structure direct methods program SHELXS run against all anomalous differences gave a successful solution of six highest peaks corresponding to six bromide ions in the structure with data limited up to a resolution of 3.5 A. Interpretable maps were obtained at a resolution up to 3.0 A using programs MLPHARE and DM. Bromide ions occupy well ordered positions at the protein surface. Phasing based on the single wavelength signal of anomalous scatterers introduced into the ordered solvent shell can be proposed as a tool for solving structures of well diffracting crystals.
authors.affiliation: National Cancer Institute, Frederick and Brookhaven National Laboratory, NSLS, Building 725A-X9, Upton, NY, 11973, USA. dauter@bnl.gov
authors.forename: Z
authors.initials: Z
authors.lastname: Dauter
authors.forename: M
authors.initials: M
authors.lastname: Dauter
mesh_terms: D000465:Algorithms; D001965:Bromides; D018360:Crystallography, X-Ray / Q000379:methods; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009113:Muramidase / Q000737:chemistry*; D011487:Protein Conformation; D012965:Sodium Chloride; D017670:Sodium Compounds; D012984:Software; D012997:Solvents; D013455:Sulfur
chemical_list: D001965:Bromides; D017670:Sodium Compounds; D012997:Solvents; D012965:Sodium Chloride; D013455:Sulfur; D009113:Muramidase; C027938:sodium bromide