@JISCMAIL.AC.UKmailto:CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] AW: [ccp4bb] Rfree below Rwork
Dear Boaz,
One can equally well describe a R32 crystal with one molecule in the asymmetric
unit as P1 and 6 molecules in the asymmetric unit. In this case, the NCS in P1
is identical to the crystallographic symmetry in R32
:* Wednesday, July 01, 2015 7:34 AM
*To:* CCP4BB@JISCMAIL.AC.UK mailto:CCP4BB@JISCMAIL.AC.UK
*Subject:* [ccp4bb] AW: [ccp4bb] Rfree below Rwork
Dear Boaz,
One can equally well describe a R32 crystal with one molecule in the
asymmetric unit as P1 and 6 molecules in the asymmetric unit. In this
case
, July 02, 2015 10:03 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] AW: [ccp4bb] Rfree below Rwork
Hi Herman and Boaz,
in the trigonal setting R32 (not in the hexagonal setting H32), the unit cell
in R32 contains 6 copies. If you take the whole R32 unit cell as a P1 cell, you
would have 6
I wasn't suggesting the space group was wrong - just a lower symmetry
equivalent of the true SG. e.g. all structures can be solved in P1 but
several of the molecules in the cell will be related by crystal symmetry
operators. The same is true for the associated P1 intensities. So IF you
had
Dear Boaz,
One can equally well describe a R32 crystal with one molecule in the asymmetric
unit as P1 and 6 molecules in the asymmetric unit. In this case, the NCS in P1
is identical to the crystallographic symmetry in R32.
Best,
Herman
Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK]
You should go back to the output you got during data processing to see which
space groups had been proposed by the data processing software and reprocess
in the correct space group. Alternative, you could use Zanuda (validate space
group button in ccp4i) to find the correct space group. It
