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  Acta Cryst. (2009). A65, 128-134 [ doi:10.1107/S0108767309003237 ] Molecular shapes from small-angle X-ray scattering: extension of the theory to higher scattering anglesV. L. Shneerson and D. K. SaldinCoefficients of the multipole expansion of the shape of a dissolved molecule are related to measured small-angle X-ray scattering (SAXS) intensities, I(q), through radial integrals with Bessel function kernels. These integrals are currently performed by analytical integrations of the individual terms of truncated power-series expansions of the Bessel functions, valid only for relatively low values of q. Performing these integrals analytically with entire Bessel function kernels, including a modeling of a molecular hydration shell, allows an extension of the theory to higher values of q. |  Molecular shape of lysozyme recovered from SAXS data up to q = 0.5 Å-1 (factor of 2  included). | |
     Acta Cryst. (2009). B65, 1-10 [ doi:10.1107/S0108768108029340 ] High-pressure crystal structure of the non-linear optical compound BiB3O6 from two-dimensional powder diffraction dataR. E. Dinnebier, B. Hinrichsen, A. Lennie and M. JansenA method recently proposed by the authors for automatic detection, calibration and evaluation of Debye–Scherrer ellipses using pattern-recognition techniques and advanced signal filtering was applied to the 2D powder diffraction data of the non-ferroelectric, non-centrosymmetric non-linear optical compound -BiB3O6 as a function of pressure. A non-linear compression behaviour over the entire pressure range is observed. At a pressure above 6.1 GPa, a first-order phase transition is observed, which is mainly characterized by a reorientation of the [BO3]3- triangles, the [BO4]5- tetrahedra and the lone electron pair which is localized at Bi3+, in order to optimize crystal packing (see figure). |  | |
      Acta Cryst. (2008). C64, o649-o652 [ doi:10.1107/S0108270108037086 ] The absolute configuration of 1-epialexine hemihydrateA. L. Thompson, D. J. Watkin, Z. A. Gal, L. Jones, J. Hollinshead, S. F. Jenkinson, G. W. J. Fleet and R. J. NashFormula: C8H15NO4·0.5H2O While determining the absolute and relative configuration of the natural product 1-epialexine, the Bijvoet pairs from data sets collected using both molybdenum and copper radiation were examined and compared using CRYSTALS. For the molybdenum data the Flack x parameter was refined to give an exceptionally large s.u. because there are no atoms heavier than oxygen. However, in contrast, the Hooft method suggests that the absolute configuration could be determined with a high confidence. |  Crystal packing in epialexine hemihydrate, showing hydrogen-bonding interactions which lead to the formation of a bilayered structure. | |
  Acta Cryst. (2009). D65, 220-228 [ doi:10.1107/S0907444908041814 ] De novo sulfur SAD phasing of the lysosomal 66.3 kDa protein from mouseK. Lakomek, A. Dickmanns, U. Mueller, K. Kollmann, F. Deuschl, A. Berndt, T. Lübke and R. FicnerThe structure of the lysosomal 66.3 kDa protein from mouse has been determined by means of sulfur SAD (S-SAD) using crystals belonging to space group C2. Thus, this is one of the largest protein structures solved by S-SAD phasing so far and expands the limited number of successful S-SAD phase determinations in monoclinic space groups. The data exhibit an Ranom/Rp.i.m. ratio of only 1.1. A single xenon atom caught in a hydrophobic pocket during a xenon soak was not required for successful phasing. |  Anomalous difference map contoured at 4.0  (dark green). One peak represents the Xe atom, which is indicated as a blue sphere. For orientation, the C trace of the refined 66.3 kDa protein structure (PDB code 3FBX) is shown with cysteine and methionine side chains in stick mode and S atoms highlighted as yellow spheres. The two disulfide bonds are marked with black arrows. | |
       Acta Cryst. (2009). E65, o358-o359 [ doi:10.1107/S1600536809002050 ] 5-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3-i]isochromen-10-yl]oxymethyl}benzene-1,3-diolW. Gul, P. Carvalho, A. Galal, M. A. Avery and M. A. El SohlyThis dihydroartemisinin derivative is a fused five-ring system that has shown promising anticancer and antimalarial activity. The six-membered C6 and C5O rings display chair conformations. The six-membered trioxane ring has a distorted boat conformation with a C–O–O–C torsion angle of 42.55° for the peroxy group. The seven-membered ring C6O has a distorted boat-type conformation, while the other (C5O2) has a distorted chair-type conformation. The structure contains intermolecular O–H...O hydrogen bonds linking the molecules into sheets parallel to the (100) planes. |  | |
  Acta Cryst. (2009). F65, 204-209 [ doi:10.1107/S174430910900414X ] The structure of NMB1585, a MarR-family regulator from Neisseria meningitidisC. E. Nichols, S. Sainsbury, J. Ren, T. S. Walter, A. Verma, D. K. Stammers, N. J. Saunders and R. J. OwensMembers of the multi-antibiotic resistance repressor (MarR) family of transcription factors have been implicated in the control of multi-drug resistance in bacteria. These proteins regulate expression of transporter proteins by binding to specific sites in their gene promoters. We have solved the structure of the MarR protein NMB 1585 from the human pathogen Neisseria meninigitidis. The structure resembles other MarR proteins comprising two wing-like DNA binding domains connected to extended-helical arms which associate to form the protein dimer. |  | |
  J. Appl. Cryst. (2009). 42, 15-21 [ doi:10.1107/S0021889808034730 ] Structural changes in nanocrystalline mackinawite (FeS) at high pressureL. Ehm, F. M. Michel, S. M. Antao, C. D. Martin, P. L. Lee, S. D. Shastri, P. J. Chupas and J. B. PariseThe determination of the atomic arrangement in nanostructured materials is challenging. However, the atomic structure of nanocrystalline materials can be obtained using the atomic pair distribution function technique, which is derived from the Fourier transform of the total elastic X-ray scattering. The present article shows the successful structure refinement of nanocrystalline mackinawite at elevated pressure. A phase transition was observed and the structure of the high-pressure phase has been determined using a combination of model building and real-space structure refinement. |  | |
  J. Synchrotron Rad. (2009). 16, 110-115 [ doi:10.1107/S0909049508034596 ] Capturing molecular structural dynamics by 100 ps time-resolved X-ray absorption spectroscopyT. Sato, S. Nozawa, K. Ichiyanagi, A. Tomita, M. Chollet, H. Ichikawa, H. Fujii, S. Adachi and S. - KoshiharaAn experimental strategy and set-up for the 100-ps time-resolved X-ray absorption spectroscopy (TR-XAS) is presented. X-ray positional active feedback combined with a figure-of-merit scan of the laser beam position was employed as a key technique. It is shown that the pump–probe TR-XAS technique using the X-ray pulse structure at synchrotron sources is a powerful tool to investigate the dynamics of the electronic state and the molecular structure of non-crystalline samples. A TR-XAS measurement of a photo-induced spin crossover reaction of the tris(1,10-phenanthrorine)iron(II) complex in water is presented. |  (a) Static and (b) photo-induced difference Fe K-edge TR-XAS of 50 mM [FeII(phen)3]2+ in water. | |
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4N,N',N'',N'''}bis(trifluoromethanesulfanato-O)copper(II). Acta Cryst. E64, m1435. 
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-2 polymorphs of trans-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols. Acta Cryst. B64, 240-248. '-2 polymorphs of trans-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability. Acta Cryst. B64, 249-259. ![[mu]](/logos/entities/mu_rmgif.gif)
2-hydroxido-bis[dioxouranium(VI)]]-di-2-2-pyridylacetato-3O,N:O';3O:O',N]. Acta Cryst. C64, m50-m52. 3-1,1-dioxo-1,2-benzoisothiazole-3-thiolato-3N:S3:S3)silver(I)]. Acta Cryst. C63, m395-m397. 2S,S')bismuth(III). Acta Cryst. E62, m2552-m2554. 5-hydrogenphosphato-pentamolybdate(VI) tetrahydrate. Acta Cryst. C62, m355-m357. -GaPO4. Acta Cryst. A62, 1-10. -tetraethoxyborato]. Acta Cryst. C61, m417-m418. ![[eta]](/logos/entities/eta_rmgif.gif)
5-cyclopentadienyl)tungstenio]indium. Acta Cryst. E61, m945-m946. -acetato-acetonitriletris(-N,N'-diphenylformamidinato)diruthenium tetrafluoroborate dichloromethane hemisolvate. Acta Cryst. C61, m71-m73. -chloro-bis[dichloropalladium(II)]. Acta Cryst. C60, m426-m430. -Diphenylphosphido--hydrido-bis[carbonyl(5-cyclopentadienyl)iron(II)]. Acta Cryst. E60, m1284-m1285. ![[gamma]](/logos/entities/gamma_rmgif.gif)
-ray and neutron diffraction studies of CoF2: magnetostriction, electron density and magnetic moments. Acta Cryst. A60, 51-57. ![[rightwards arrow]](/logos/entities/rarr_rmgif.gif)
Arg surface mutations on the crystallization of the globular domain of RhoGDI. Acta Cryst. D60, 275-280. ![[nu]](/logos/entities/nu_rmgif.gif)
-AlCrFe phase by electron crystallography. Acta Cryst. A59, 526-539. O)zinc(II). Acta Cryst. C59, m18-m20. --Stacking and nitro--stacking interactions of 1-(4-nitrophenyl)-4-phenyl-2,4-bis(phenylethynyl)butadiene. Acta Cryst. E59, o227-o229. -sheet structure formed by C-H
O hydrogen bonds between the thiazole rings and amide bonds of a dimeric desoxazoline ascidiacyclamide analogue. Acta Cryst. E57, o834-o838. C-terminal SH2-peptide complex. Acta Cryst. D57, 1397-1404. O hydrogen bond in urea-phosphoric acid (1/1). Acta Cryst. B57, 435-439. -galactose and N-acetyllactosamine and a comparative study of carbohydrate binding in Gal/GalNAc-specific legume lectins. Acta Cryst. D55, 1375-1382. -oxo-bis[bis(bipyridine-N,N')manganese(III, IV)] Triperchlorate Bis(nitrobenzene) Hemihydrate. Acta Cryst. C54, 1797-1799.
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