Recent advances in the CRANK software suite for experimental phasing.

For its first release in 2004, CRANK was shown to effectively detect and phase anomalous scatterers from single-wavelength anomalous diffraction data. Since then, CRANK has been significantly improved and many more structures can be built automatically with single- or multiple-wavelength anomalous diffraction or single isomorphous replacement with anomalous scattering data. Here, the new algorithms that have been developed that have led to these substantial improvements are discussed and CRANK's performance on over 100 real data sets is shown.

CRANK: new methods for automated macromolecular crystal structure solution.

CRANK is a novel suite for automated macromolecular structure solution and uses recently developed programs for substructure detection, refinement, and phasing. CRANK utilizes methods for substructure detection and phasing and combines them with existing crystallographic programs for density modification and automated model building in a convenient and easy-to-use CCP4i graphical interface. The data model used conforms to the XML eXtensible Markup Language specification and works as a common language to communicate data between many different applications inside and outside of the suite.

Synthesis, Characterization, and Single-Crystal EPR Studies of Three Dinuclear Copper(II) Complexes and One Mixed-Valence Tetranuclear Copper(I)-Copper(II) Cluster with an Asymmetric Imidazole-Containing Tripodal Ligand with Copper(II)-Copper(II) Distances between 3.35 and 3.63 Å.

The synthesis and characterization of three dinuclear copper(II) complexes and one mixed-valence tetranuclear cluster with the asymmetric imidazole-containing ligand bis(1,1'-imidazole-2-yl)(4-imidazole-4(5)-yl)-2-azabutane (biib) are described. X-ray crystallographic parameters for the copper complexes are as follows. [Cu(2)(biib)(2)(BF(4))(2)](BF(4))(2)(H(2)O)(4): triclinic, space group P&onemacr;, a = 10.