Re: [ccp4bb] Lowering R factor from small molecule structure

I can help if share ,, no problem. Regards Umer On Fri, Jun 4, 2021, 7:39 PM Harry Powell - CCP4BB < 193323b1e616-dmarc-requ...@jiscmail.ac.uk> wrote: > I’d have to say that Phil is possibly one of the small molecule > crystallographers who could probably sort this out in a flash - hence my >

Re: [ccp4bb] Lowering R factor from small molecule structure

I’d have to say that Phil is possibly one of the small molecule crystallographers who could probably sort this out in a flash - hence my last suggestion… Harry > On 4 Jun 2021, at 14:40, Phil Jeffrey wrote: > > Unlike macromolecular crystallography, small molecule crystallography is > infreq

Re: [ccp4bb] Lowering R factor from small molecule structure

Twinning disorders solvent and hydrogen atoms position with adjustment of several factors, small molecules are no so complicated as macromolecules. Regards Umer On Fri, Jun 4, 2021, 6:41 PM Phil Jeffrey wrote: > Unlike macromolecular crystallography, small molecule crystallography is > infrequen

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Re: [ccp4bb] Lowering R factor from small molecule structure

Unlike macromolecular crystallography, small molecule crystallography is infrequently starved for data. So it makes no sense at all to extend your data to e.g. I/sigI of 1.0 amd Rmeas > 80% unless you want your R1 to be >10% for no good reason or utility, which is what was behind my suggestion

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Re: [ccp4bb] Lowering R factor from small molecule structure

Hi Yes, ANIS and adding hydrogens (in SHELXL) are good things to do - with 0.8Å data most small molecule crystallographers would do this as a first step after fitting all the non-H atoms. One thing I can’t agree with is to cut the resolution of your data _unless_ you have a very, very good rea