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For small molecules, programs such as SHELXT move the structure to be as near as possible to the center of the unit-cell, not the origin. Failure to do so may cause a 'checkCIF alert'. George On 06/21/2018 09:34 PM, John Berrisford wrote: > > From a PDB deposition point of view, I echo Paul’s comment. If > possible, please move your molecule closer to the origin. It helps > with the curation process and is easier for users of your entry as > some software struggles with such extreme transformations. > > Regards > > John > -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel: +49-551-39-33021 or +49-5594-227312 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1