Daresbury

CRYSTAL98 Is the current version of the commercial HF program developed at the University of Torino and at Daresbury Laboratory (http //www.dl.ac.uk/TCS/Software/CRYSTAL/)... 

CH would like to thank Daniel Bowron (CLRC, Rutherford Appleton Laboratory), Fred Mosselmanns (CLRC, Daresbury Laboratory), Will Pitner (The Queen s University of Belfast), Nick Terrill (CLRC, Daresbury Laboratory), and Philip Watson (University of Oregon) for contributing figures, as well as for useful discussions and comments in the preparation of this manuscript. 

N. Binsted, EXCURV98 CCLRC Daresbury Laboratory computer program, 1998. 

The financial support of the CICYT (project no. IN89-0066), DGICYT (project no. PB94-1529), and Consejerfa de Educacidn de la Comunidad de Madrid is gratefully thanked. We also acknowledge the support of NATO (grant CRG 920094) and the assistance of Dr. W. Bras and the Daresbury Laboratory (UK) in the synchrotron experiments. 

CCLRC Daresbury Laboratory, Warrington, Cheshire WA44AD, United Kingdom... 

Fe-S and Fe-Fe distances in [2Fe-2S], [3Fe-4S], and [4Fe-4S] clusters are all very similar 2.3 and 2.7 A, respectively. In the [6Fe-6S] prismane model cluster, however, there is an additional Fe-Fe distance at 3.7 A (Fig. 2). If a [6Fe-6S] cluster were present in the Fepr protein, then this longer Fe-Fe distance should he visible with extended X-ray absorption fine structure (EXAFS). As a consequence, EXAFS studies were carried out at the CCLRC Synchrotron Radiation facility in Daresbury, UK. The two Fepr proteins (those of D. vulgaris and D. desulfuricans), as well as a synthetic [6Fe-6S] cluster, were subjected to an EXAFS study. Low-temperature EXAFS... 

Fig. 7. A typical X-ray diffraction pattern of the Fepr protein fromZJ. vulgaris (Hil-denborough). The pattern was recorded on station 9.6 at the Synchrotron Radiation Source at the CCLRC Daresbury Laboratory using a wavelength 0.87 A and a MAR-Research image-plate detector system with a crystal-to-detector distance of 220 nun. X-ray data clearly extend to a resolution of 1.5 A, or even higher. The crystal system is orthorhombic, spacegroup P2i2i2i with unit cell dimensions, a = 63.87, b = 65.01, c = 153.49 A. The unit cell contains four molecules of 60 kDa moleculEu- weight with a corresponding solvent content of approximately 48%.

Leslie, A. G. W. In Jnt. CCP4-EACMB Newslett. Prot. Crystallogr. 1992,26, CCLRC Daresbury Laboratoiy, Warrington WA44AD, UK. 

The internet allows the linking of computers which are tuned for database searching (and which may access a world wide database of information, which is not limited by the published literature but also includes research results which are available only on the internet) with computers which are capable of calculating chemical reactivity. It is now easy for me, for example, to do different sorts of literature searches on computers in Bath, Daresbury, and in Manchester, and to analyse the data using computers in Cambridge, all without leaving my office. 

The reaction on the catalyst surface was followed by in situ i.r. spectroscopy using a Bruker IFS88 FTIR spectrometer for the characterisation of sorbed species and mass spectroscopy for the analysis of gas phase. The state of Pt was further investigated by in situ X-ray absorption spectroscopy (Daresbury, UK, beamline 9.1, transmission mode, Si(220) monochromator, Pt-Lj, edge). Details of catalyst characterisation techniques are reported elsewhere [13,14]. 

Crystal structures are best viewed as three-dimensional computer images that can be rotated and viewed from any direction. Crystal structures can be displayed, and downloadable programs for graphical presentation of crystal structures can be found at the EPSRC s Chemical Database Service at Daresbury. This can be accessed at http //cds.dl.ac.uk/ cds. See also ... 

Figure 12.8 Schematic plan of a synchrotron. The storage ring at Daresbury is 96 m in diameter, and contains a 250 mA current of 2 GeV electrons. Synchrotron radiation is emitted as a result of acceleration of the beam at each of the 16 magnets, and is tapped off and fed to a number of experimental stations, each of which is equipped to carry out a particular set of experiments.

Synchrotron applications in archaeology date back to 1986 (Harbottle et al. 1986), and have been subsequently documented on a dedicated website at Daresbury [http //www.srs.ac.uk/srs/]. The majority of the early applications use SR as a source for X-ray fluorescence microanalysis on a variety of materials, including glass (Schofield et al. 1995, Janssens et al. 1996), ink and paper (Mommsen et al. 1996), dental calculus (Capasso et al. 1995), and bone (Janssens et al. 1998b). The repertoire has been expanded to include X-ray... 

Fig. 4 Schematic representation of the detector arrangement on Station 16.4 of the SRS, Daresbury Laboratory, UK...

Figure 10.1 (a) Distribution of emitted radiation from an electron travelling at relativistic speeds in a circular orbit, (b) The universal, vertically integrated, synchrotron radiation spectrum as a function of reduced wavelength. The axes are calibrated for the SRS at Daresbury Laboratory... 

Figure 10.5 Real-time image, with no computer processing, of magnetic domains and low-angle boundaries in iron-silicon taken using the Bede Scientific HI-RES detector at Daresbury Laboratory. The white radiation topograph was taken with X-rays of fundamental wavelength 1 A...

Kabsch, W. (1993a). Data collection and processing. In Sawyer, L., Issacs, N. and Bailey, S., eds. Proceedings of the CCP4 Study weekend. Daresbury laboratories, Warrington, UK, pp. 56-62. 

Bricogne, G. and Irwin, J. J. (1996). Proceedings of the CCP4 Study Weekend. Macromolecular Refinement, Dodson, E., Moore, M., Ralph A. and Bailey, S., eds, pp. 85-92. Warrington Daresbury Laboratory. 

Otwinowski, Z. (1991). Maximum Kkelihood refinement of heavy atom parameters. Daresbury Study Weekend Proceedings DL/SQ/R32, 80-86. 

CCP4 (1979). TheSERC (UK) Collaborative Computing Project No. 4, a Suite of Programs for Protein Crystallography. Daresbury Laboratory, Warrington, WA4 4AD, UK. 

G. G. Balint-Kurti and M. M. Law, Photodissociation Dynamics, Collaborative Computational Project 6 (CCP6) (Darsebury Laboratory, Daresbury, Warrington, WA4 4AD, U.K., 1994). 

T.R. Forester and W. Smith, CCLRC, Daresbury Laboratory, Warrington, England, 1995. 

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