When I was writing Pointless I had to do all sorts of kludgy things to cope with the different “conventions” used by ccp4, clipper and cctbx libraries, scalepack etc. The PDB should have stuck to established conventions to avoid confusion. And lots of people for some reason seem not to like space groups like I2 and P 2 21 21
Phil Sent from my iPad > On 22 Jul 2020, at 14:42, Gildea, Richard (DLSLtd,RAL,LSCI) > <richard.gil...@diamond.ac.uk> wrote: > > > There is a useful article in Computational Crystallography Newsletter 2011, > 2, 12-14 that gives some background into the issues surrounding the H3 and > H32 symbols: > > "Fuzzy space group symbols: H3 and H32 > > http://www.phenix-online.org/newsletter/CCN_2011_01.pdf > > Cheers, > > Richard > > Dr Richard Gildea > Data Analysis Scientist > Tel: +441235 77 8078 > > Diamond Light Source Ltd. > Diamond House > Harwell Science & Innovation Campus > Didcot > Oxfordshire > OX11 0DE > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of David > Vizarraga Revuelto <dvr...@ibmb.csic.es> > Sent: 22 July 2020 12:20 > To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> > Subject: [ccp4bb] Question about P3, H3 and R3 space groups > > Dear all, > > Let me ask a question about the P3,H3, R3 space group annotations. > I had the idea that H3 was the recommended annotation for the hexagonal > representation of R3 (space group number 146). However, in the Birbeck space > groups web page (attached) H3 is associated with the space group number 143 > corresponding to P3. Similarly for all the other H groups assigned in the > page. Moreover in the web page none of the R space groups is assigned to an H > annotation. > > H3 corresponds to 143 or to 146? > Is there a space group 154 annotated as H32 1 2? > > Many thanks. > > > > "Note that the figure showing the relationship between primitive and > R-centred rhomohedral cells with hexagonal axes is clickable > Rhombohedral with Hexagonal axes > 146. R 3 148. R -3 155. R 3 2 160. R 3 m 161. R 3 c > 166. R -3 m > 167. R -3 c > H-centred Trigonal > 143. H 3 144. H 31 145. H 32 147. H -3 149. H 3 2 1 > 150. H 3 1 2 > 151. H 31 2 1 152. H 31 1 2 153. H 32 2 1 154. H 32 1 2 156. H 3 1 m > 157. H 3 m 1 > 158. H 3 1 c 159. H 3 c 1 162. H -3 m 1 163. H -3 c 1 164. H -3 1 m > 165. H -3 1 c > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > > > -- > > This e-mail and any attachments may contain confidential, copyright and or > privileged material, and are for the use of the intended addressee only. If > you are not the intended addressee or an authorised recipient of the > addressee please notify us of receipt by returning the e-mail and do not use, > copy, retain, distribute or disclose the information in or attached to the > e-mail. > Any opinions expressed within this e-mail are those of the individual and not > necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for any > damage which you may sustain as a result of software viruses which may be > transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in England and > Wales with its registered office at Diamond House, Harwell Science and > Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
