title: On the routine use of soft X-rays in macromolecular crystallography. Part IV. Efficient determination of anomalous substructures in biomacromolecules using longer X-ray wavelengths.
abstract: 23 different crystal forms of 19 different biological macromolecules were examined with respect to their anomalously scattering substructures using diffraction data collected at a wavelength of 2.0 A (6.2 keV). In more than 90% of the cases the substructure was found to contain more than just the protein S atoms. The data presented suggest that chloride, sulfate, phosphate or metal ions from the buffer or even from the purification protocol are frequently bound to the protein molecule and that these ions are often overlooked, especially if they are not bound at full occupancy. Thus, in order to fully describe the macromolecule under study, it seems desirable that any structure determination be complemented with a long-wavelength data set.
authors.affiliation: EMBL Hamburg Outstation, c/o DESY, Notkestrasse 85, D-22603 Hamburg, Germany.
authors.forename: Christoph
authors.initials: C
authors.lastname: Mueller-Dieckmann
authors.forename: Santosh
authors.initials: S
authors.lastname: Panjikar
authors.forename: Andrea
authors.initials: A
authors.lastname: Schmidt
authors.forename: Simone
authors.initials: S
authors.lastname: Mueller
authors.forename: Jochen
authors.initials: J
authors.lastname: Kuper
authors.forename: Arie
authors.initials: A
authors.lastname: Geerlof
authors.forename: Matthias
authors.initials: M
authors.lastname: Wilmanns
authors.forename: Rajesh K
authors.initials: RK
authors.lastname: Singh
authors.forename: Paul A
authors.initials: PA
authors.lastname: Tucker
authors.forename: Manfred S
authors.initials: MS
authors.lastname: Weiss
mesh_terms: D000838:Anions; D002413:Cations, Divalent; D002414:Cations, Monovalent; D018360:Crystallography, X-Ray / Q000379:methods; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D010710:Phosphates / Q000737:chemistry; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013431:Sulfates / Q000737:chemistry
chemical_list: D000838:Anions; D002413:Cations, Divalent; D002414:Cations, Monovalent; D008670:Metals; D010710:Phosphates; D011506:Proteins; D013431:Sulfates