[ccp4bb] 18A rule reference

2014-05-05 Thread Natalie Tatum
Thanks all for the links, everyone. A couple of interesting reads. Hi Natalie Try - P. Román, C. Guzmán-Miralles and A. Luque, Acta Cryst. (1993). B49, 383-386[ doi:10.1107/S0108768192007201 ] "Estimate of a relationship between the number of atoms and the volumes of the unit cells of organ

Re: [ccp4bb] 18A rule reference

2014-05-05 Thread Harry
Hi Natalie Try - P. Román, C. Guzmán-Miralles and A. Luque, Acta Cryst. (1993). B49, 383-386[ doi:10.1107/S0108768192007201 ] "Estimate of a relationship between the number of atoms and the volumes of the unit cells of organic compounds" & references therein On 5 May 2014, at 12:07, N

Re: [ccp4bb] 18A rule reference

2014-05-05 Thread Santarsiero, Bernard D.
Divide by 11 if you count all atoms, including H-atoms; divide by 20-22 if you only count non-H-atoms, to get the approximately number of atoms in the unit cell. On Mon, May 5, 2014 6:07 am, Natalie Tatum wrote: > Hi all, > > I've had an interesting question from an undergradute student, asking i

[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