@article{b2e460bbde27474daeadf5c33a78197d,
title = "SDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery",
abstract = "We report a method for routine crystal structure determination on very small (typically 0.1 mg or less) amounts of crystalline material using powder X-ray diffraction data from a laboratory-based single-crystal diffractometer. The solved structures span a wide range of molecular and crystallographic complexity.",
author = "Kabova, \{Elena A.\} and Blundell, \{Charles D.\} and Muryn, \{Christopher A.\} and Whitehead, \{George F.S.\} and Vitorica-Yrezabal, \{Inigo J.\} and Ross, \{Marta J.\} and Kenneth Shankland",
note = "Funding Information: This study was funded by C4X Discovery. We are grateful to the University of Manchester's Department of Chemistry for access to the rotating anode SX diffractometer for the data collection. We also thank EPSRC (UK) for funding the X-ray diffractometer (EP/K039547/1). We are also grateful to the University of Reading's Chemical Analysis Facility for capillary PXRD and Nick Spencer for his technical assistance. We are grateful to the UK Materials \& Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1), for DFT-D calculations. || Funding Information: This study was funded by C4X Discovery. We are grateful to the University of Manchester's Department of Chemistry for access to the rotating anode SX diffractometer for the data collection. We also thank EPSRC (UK) for funding the X-ray diffractometer (EP/K039547/1). We are also grateful to the University of Reading's Chemical Analysis Facility for capillary PXRD and Nick Spencer for his technical assistance. We are grateful to the UK Materials \& Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1), for DFT-D calculations. || Periodic density functional theory with van der Waals dispersion corrections (DFT-D) was used for geometry optimization. The functional was used with PAW wave pseudopotentials Grimme's D3 correction, as implemented in the pw.x executable of QuantumEspresso. Automatic k-point sampling was used; the KE cutoffs for plane waves and charge density were 50 \& 400 Ry, respectively. Convergence thresholds on total energy and forces were set to 0.0001 and 0.001 a.u., respectively. Initial geometry optimizations were carried out with lattice parameters fixed at their crystallographic values, with subsequent variable cell geometry optimizations starting from the endpoint of the fixed-cell calculations. All calculations were carried out on the UK's National Tier 2 High Performance Computing Hub in Materials and Molecular Modelling, “Young”. Publisher Copyright: {\textcopyright} 2022 The Royal Society of Chemistry",
year = "2022",
month = may,
day = "24",
doi = "10.1039/d2ce00387b",
language = "English",
volume = "24",
pages = "4337--4340",
journal = "CrystEngComm",
issn = "1466-8033",
publisher = "Royal Society of Chemistry",
number = "24",
}