Dear all, On Sat, Jul 11, 2026 at 01:58:40PM +0100, Pedro Matias wrote: > My suggestion is to user SHARP/AutoSHARP - go to > https://www.globalphasing.com/sharp/ register, download and install the > software - it runs via a web interface.
And if you don't need/want to fine-tune all parameters, you can also run it from teh command-line. See the various tutorials at https://www.globalphasing.com/sharp/wiki/index.cgi?ExamplesAutoSharp The HTML interface does give you more control though, yes. Cheers Clemens > > Best regards and good luck, > > Pedro Matias > > Às 12:40 de 11/07/2026, [email protected] escreveu: > > Dear all, > > I am currently processing a SAD dataset collected from a Se-Met > > derivative. According to the |matthews_coef| calculation in CCP4, there > > should be 20 heavy atom sites in the asymmetric unit. > > However, due to the very weak anomalous signal, the occupancy refinement > > in SHELX shows only one site with an occupancy above 1.0, one site > > around 0.4, and the remaining 15 sites all converging to approximately > > 0.3. > > Given this situation, I would be very grateful for any suggestions on > > how to obtain reliable initial phases. Are there any specific > > strategies, software settings, or alternative approaches (e.g., density > > modification or partial structure refinement) that you would recommend > > to make the most of this weak signal? > > Thank you in advance for your time and insights. > > Best regards, > > Kai Zhang > > > > > > ------------------------------------------------------------------------ > > > > To unsubscribe from the CCP4BB list, click the following link: > > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> > > > -- > Industry and Medicine Applied Crystallography > Macromolecular Crystallography Unit > ___________________________________ > Phones : (351-21) 446-9100 Ext. 1665 > (351-21) 446-9665 (direct) > Fax : (351-21) 441-1277 > > email :[email protected] > > http://www.itqb.unl.pt/research/biological-chemistry/industry-and-medicine-applied-crystallography > http://www.itqb.unl.pt/labs/macromolecular-crystallography-unit > > Mailing address : > Instituto de Tecnologia Quimica e Biologica António Xavier > Universidade Nova de Lisboa > Av. da República > 2780-157 Oeiras > PORTUGAL > > ITQB NOVA, a great choice for your PhD > https://youtu.be/de6j-aaTWNQ > > Master Programme in Biochemistry for Health > https://youtu.be/UKstDCFjYI8 > > ######################################################################## > > 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/ -- *-------------------------------------------------------------- * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * Global Phasing Ltd., 9 Journey Campus, Castle Park * Cambridge CB3 0AX, UK www.globalphasing.com *-------------------------------------------------------------- ######################################################################## 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/
