LAUEGEN version 6.0 and INTLDM

Campbell, John W.; Hao, Quan; Harding, Marjorie M.; Nguti, N. D.; Wilkinson, C.

doi:10.1107/s0021889897016683

Cited by 182 publications

(182 citation statements)

References 6 publications

(10 reference statements)

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“…In total 19 images were collected (with an average exposure time of 23.2 h per image) from 3 different crystal orientations. The neutron data were processed using the program LAUEGEN (39) modified to account for the cylindrical geometry of the detector (40). The program LSCALE (41) was used to determine the wavelength-normalization curve using the intensities of symmetry-equivalent reflections measured at different wavelengths.…”

Section: Methodsmentioning

confidence: 99%

Neutron cryo-crystallography captures the protonation state of ferryl heme in a peroxidase

Casadei

Gumiero

Metcalfe

et al. 2014

Science

141

175

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Section: Methodsmentioning

confidence: 99%

Neutron cryo-crystallography captures the protonation state of ferryl heme in a peroxidase

Casadei

Gumiero

Metcalfe

et al. 2014

Science

141

175

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“…The crystal was rotated 20° between patterns, which were recorded in exposures of 90 minutes. The patterns were indexed using the program LAUEGEN 63,64 and the reflections integrated using the local program INTEGRATE+ 65 and normalised to a common incident wavelength using the program rearrange. Correction for absorption was deemed unnecessary in view of the small sample volume.…”

Section: Neutron Single-crystal Diffractionmentioning

confidence: 99%

New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms

Fucke

McIntyre

Wilkinson

et al. 2012

Crystal Growth & Design

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'New insights into an old molecule : interaction energies of theophylline crystal forms.', Crystal growth design., 12 (3). pp. 1395-1401. Further information on publisher's website:http://dx.doi.org/10.1021/cg201499sPublisher's copyright statement:This document is the Accepted Manuscript version of a Published Work that appeared in nal form in Crystal growth design, copyright c American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see http://dx.doi.org/10.1021/cg201499sAdditional information:Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO• the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. The asthma therapeutic theophylline exists in at least three anhydrous polymorphs and a monohydrate. The single-crystal X-ray structure of the high-temperature polymorph form I is presented for the first time and the energetic relationship between forms I and II is investigated using the partial charges and chemical hardness analysis (PACHA) algorithm. It is shown that the interactions in the form I crystal network are stronger, especially the hydrogen bond. The singlecrystal neutron structure of the monohydrate demonstrates static disorder of the water molecule as well as dynamic disorder of the methyl groups. PACHA investigations based on the neutron coordinates reveal that the homomeric interactions in this form are stronger than the interaction of the water with the host molecules. The dehydration of the hydrate should thus leave the theophylline network intact, explaining the isomorphic powder X-ray diffractograms of the monohydrate and its dehydrated form III.

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“…Background-corrected integrated intensities were extracted using ARGONNE_BOXES. Normalisation to a common wavelength was performed over the wavelength range 0.9-2.8 Å using LAUENORM.LAUEGEN 42 and LAUENORM 43 are part of the Daresbury Laue Suite, while ARGONNE_BOXES is an in-house two-dimensional adaptation of the three-dimensional minimum σ(I)/I routine. 44 X-ray data were used to determine cell parameters at 2 K as these are not derived from the Laue experiment.…”

Section: Discussionmentioning

confidence: 99%

Ultra-low temperature structure determination of a Mn12 single-molecule magnet and the interplay between lattice solvent and structural disorder

et al. 2013

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LAUEGEN version 6.0 and INTLDM

Cited by 182 publications

References 6 publications

Neutron cryo-crystallography captures the protonation state of ferryl heme in a peroxidase

Neutron cryo-crystallography captures the protonation state of ferryl heme in a peroxidase

New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms

Ultra-low temperature structure determination of a Mn12 single-molecule magnet and the interplay between lattice solvent and structural disorder

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