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Instruments / Technical Area	Publication Details	Published
	On the allowed values for the triclinic unit-cell angles James Foadi , Gwyndaf Evans Acta Crystallographica Section A Foundations Of Crystallography 67 (1), 93-95 DOI: 10.1107/S0108767310044296 PMID: 21173477 Open Access Show Abstract ▼ Abstract: This short article questions and investigates the possible range of values for the three angles of a unit cell in the triclinic system. Although no constraints are reported in manuals and tables for crystallography, the three angles are not really independent; the range of allowed values is calculated and presented in this paper.	Dec 2010
I19-Small Molecule Single Crystal Diffraction	Flurbiprofen: structure and properties of (hydroxylated) C. H. Schwalbe , M. Ramirez , B. R. Conway , C. J. Bache , S Coles , P. Timmins Acta Crystallographica Section A Foundations of Crystallography 66, s85 - s85 26th European Crystallographic Meeting DOI: 10.1107/S010876731009817X Show Abstract ▼ Abstract: We have successively replaced CH3 groups with CH2OH in the t-butylammonium salt of the anti-inflammatory drug flurbiprofen (FTbut). Additional hydrogen bonding by these OH groups should affect both solubility and compactability.	Aug 2010
I02-Macromolecular Crystallography I03-Macromolecular Crystallography I04-Macromolecular Crystallography	Structure of the topoisomerase IV from S. pneumoniae with a DNA target and quinolone drug Ivan Laponogov , Maninder Sohi , Dennis Veselkov , Xiao-Su Pan , Ritica Sawhney , Andrew Thompson , L . Mark Fisher , Mark Sanderson Acta Crystallographica Section A Foundations of Crystallography 64, C307 Diamond Proposal Number(s): [1220] Show Abstract ▼ Abstract: Eighteen percent of all clinical bacterial infections are now treated with quinolone based antibiotics [1], which target the decatenating enzyme topoisomerase IV (a Class II topo) in gram-positive bacteria such as S. pneumoniae. Topoisomerase IV consists of both ParE and ParC domains. We have crystallised the complex of ParC55 (55 kDa) and ParE (30kDa) with a 32 base-pair DNA target and quinolone drug. Crystals were grown in space group P32 with cell d i m e n s i o n s a = b = 1 1 8 . 3 0 Å , c = 1 7 7 . 9 0 Å α = 9 0 °, β = 9 0 °, γ = 1 2 0 ° b o t h by conventional hanging drop vapour diffusion in 24-well limbro plates and by sitting drop in 96 well MRC crystallisation plates. The structure has been solved by molecular replacement (CNS) using as search models our ParC55 structure [2] and a ParE domain homology modelled on the basis of the structure of the TOPRIM domain of the yeast type IIa [3]. The DNA has been positioned from difference Fourier maps following refinement using CNS. The veracity of the model was confirmed by the ability of this phase set to determine the correct Pt sites for a K2PtCl4 heavy atom derivative. Subsequently multiwavelength anomalous diffraction data were collected at the SOLEIL synchrotron about the Pt absorption edge in order to calculate a MAD map. We should like to thank the beam- line personnel headed by K. McAuley at the DIAMOND synchrotron, Chilton, Oxford for their help in collecting native and fixed Pt edge synchrotron data on station IO3.	Jan 2008
	Diamond Light Source MX Beamlines: An Update J. Sandy , A. Ashton , J. Brandao-Neto , R. Flaig , A. Grant , M. Latchem , K. Mcauley , G. Preece , T. Sorensen , D. Waterman , L. Duke , G. Evans , R. Wooliscroft Acta Crystallographica Section A Foundations of Crystallography 63 24th European Crystallographic Meeting, ECM24, Marrakech, 2007 Show Abstract ▼ Abstract: The Diamond Light Source, a third generation synchrotron in the UK, is now operational and has had its first users collecting data. We report here a progress update. Diamond is well set up to cater for the macromolecular crystallography (MX) community. There are three beamlines specifically for MX out of seven phase-one beamlines with several other MX beamlines planned for later phases of construction. The three beamlines are essentially designed to be the same although one beamline is set up such that pathogenic samples can be analysed safely. Automation played a strong role in the design criteria so all beamlines are equipped with Rigaku Actor sample-handling robots. Each beamline uses an ADSC Quantum 315R CCD detector, mounted on an A-frame assembly. An on-line viewing system allows users to see their samples as the X-rays will hit them. Each of the three beamlines will be tunable in the range 0.5 to 2.5Å, radiation being provided by in-vacuum undulators allowing MAD and SAD experiments to be carried out with ease. Each experimental beamline has its own 20 TB data storage to cope with the huge amount of data we expect to be produced. Control software has been developed to facilitate data collection and gives users a simple interface with which to carry out their experiments. Work is about to begin on the construction of the first side-station which will be a fixed-wavelength experimental station aimed at the high-throughput users who do not require tunable X-rays. The micro-focus beamline hutches have now been built and installation of services will begin shortly. 2007 will be an exciting time for MX work at Diamond with commissioning coming to an end and users beginning to use the facility routinely.	Aug 2007
	Effectiveness of iterative algorithms in recovering phase in the presence of noise Garth Williams , Mark Pfeifer , Ivan Vartanyants , Ian Robinson Acta Crystallographica Section A Foundations Of Crystallography 63, 36 - 42 DOI: 10.1107/S0108767306047209 PMID: 17179605 Show Abstract ▼ Abstract: Inversion of coherent X-ray diffraction patterns allows the imaging of three-dimensional density distributions. The recovery of such shapes often requires application of iterative algorithms, such as Fienup's error reduction or hybrid input/output. Since the measurement of such a pattern records the intensity in reciprocal space, any errors due to noise will probably not have a straightforward impact on the final real-space result. In this paper, the effect of the types of noise common in coherent X-ray diffraction (CXD) experiments, counting statistics, scatter from alien particles and detector noise, on the recovered real-space density projection is explored by simulating a two-dimensional CXD pattern and adding noise. It is found that an R factor measuring the reproducibility between the best and second-best real-space result is a leading indicator of performance.	Jan 2007
	A holographic approach to point defect structure determination in inorganic crystals: Er-doped Sc2O3 Karin Anduleit , Gerhard Materlik Acta Crystallographica Section A Foundations Of Crystallography 59, 138-142 DOI: 10.1107/S0108767303000473 PMID: 12604852 Show Abstract ▼ Abstract: A holographic approach to the analysis of a Bragg scattering pattern has been described by Szoke [Acta Cryst. (1993), A49, 853-866]. The combination of crystallographic procedures and holographic interpretation allows reconstruction of an unknown part of the crystalline structure model-free if the other part of the structure is known. By introducing the concept of an average crystal, this approach is extended to point defect structures in inorganic crystals. In this case, the host lattice is well known while the defect structure is regarded as the unknown part. To demonstrate the feasibility of this approach, an Sc2O3 sample doped with Er at low concentration has been studied. An additional electron density has been observed, which can be interpreted as an interstitial Er position.	Jan 2003

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