Error estimates in the determination of rigid body displacements in protein crystals

We report the estimation of random errors in the refinement of the rigid body displacements of the -helices of the enzyme 6-phosphogluconate dehydrogenase. Least-squares refinement of the TLS parameters of the helices has been carried out using X-ray reflection data of 2.1 Å resolution, resulting in anR-factor of 19.5%. Standard deviations were estimated from the normal matrix. The results show that the translational mean-square displacements of nearly all the helices are significant at this resolution. However the libration parameters are only significant when the helices have at least four turns. Screw-rotation tensor values cannot be determined at this resolution.     

DYNGA: a general purpose QM-MM-MD program. I. Application to water

We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields.     

Critical point wetting in NbH0.31

The local α-α' phase distribution in a thin Nb single crystal loaded with the critical H-concentration was investigated with X-rays. The sample used in the experiment showed a macroscopic hydrogen density mode, leading to a curvature of the whole crystal plate with the α-phase on the concave side and the α'-phase on the convex side. In addition an α-phase wetting layer was found on top of the α'-phase separated from the bulk α'-phase by a mixed α-α' phase region. In a simple model their thickness were determined to about $\text{\$}\text{?}$1.0 and 7?0μm, resp. This thin wetting layer leads to a new interpretation of the phase transition of H and Nb, involving the familiar long-range elastic interaction as well as a short-range surface free energy contribution.     

Single axial mode pumping and external mirror operation of a pulsed spin-flip Raman laser at 10.6 μm

By the addition of an external cavity to a single axial mode, TEA CO₂ laser pumped, In Sb spin-flip Raman laser, a tenfold increase in first Stokes output and a twenty-five fold increase in second Stokes and anti-Stokes outputs has been observed.     

Metal atom-induced diffuse scattering from short-range order among deuterium atoms in single crystal α-phase V2D

X-ray scattering has been studied above the critical ordering temperature, T_c (133°C), in b.c.c. α-phase V₂D. At 140 and 200°C quite weak diffuse intensity was observed centered on the reciprocal lattice points of the ordered superlattice. This intensity is due to short-range order among deuterium atoms which induces a local or short-range modulation of the parent vanadium lattice and suggests the possibility of local octahedral D—D fluctuations building up well above T_c.