Re: [ccp4bb] Alternatives to X

2023-12-07 Thread Natalie Tatum
Are there any structural biology (or similiar) discord servers out there? Natalie *Dr. Natalie J. Tatum* Research Associate Lead Academic in Structural Computational Chemistry Cancer Research Horizons Newcastle Drug Discovery Unit Newcastle University On Wed, 6 Dec 2023 at 19:33, Stéphane

Re: [ccp4bb] XDS INP

2015-05-12 Thread Natalie Tatum
Dear Lu, Just last week I faced an almost identical problem: iMoslfm had no problem but XDS failed. I discovered, as Kay has suggested, the ORGX and ORGY values were incorrect in XDS.INP. In fact, they had essentially been swapped. If you have AUTOINDEX.INP from fast_dp, you can compare the

[ccp4bb] 18A rule reference

2014-05-05 Thread Natalie Tatum
Hi all, I've had an interesting question from an undergradute student, asking if there's any specific reference for the 18Å rule of thumb in small molecule crystallography for dividing the volume of a unit cell by 18 for the approximate number of non-hydrogen atoms. I'm afraid my google-fu has

[ccp4bb] 18A rule reference

2014-05-05 Thread Natalie Tatum
of organic compounds references therein On 5 May 2014, at 12:07, Natalie Tatum wrote: Hi all, I've had an interesting question from an undergradute student, asking if there's any specific reference for the 18Å rule of thumb in small molecule crystallography for dividing the volume of a unit cell