Re: [ccp4bb] Powder diffraction database
Regarding X-ray Powder Diffraction software http://www.ccp14.ac.uk/ Regarding search match procedures and databases there are several https://www.ccdc.cam.ac.uk/solutions/csd-system/components/csd/ http://www.icdd.com/?gclid=EAIaIQobChMI1NGPpIOZ5gIVhkPTCh3E4gcyEAAYASAAEgIQhPD_BwE http://www.ba.ic.cnr.it/softwareic/qualxweb/ https://www.researchgate.net/post/Are_there_any_freely_available_X-Ray_powder_diffraction_peak_identification_search-match_software_packages http://cod.iutcaen.unicaen.fr/ https://www.malvernpanalytical.com/en/products/category/software/x-ray-diffraction-software/highscore-with-plus-option?creative=338894239672&keyword=highscore%20plus&matchtype=e&network=g&device=c&gclid=EAIaIQobChMIkaLcnISZ5gIVFON3Ch1rvQQIEAAYASAAEgJIRfD_BwE Regarding protein powder data, unfortunately there is still not a database available. However, we can help in this matter via our inhouse databases for anyone who is interested. More info is now available in the latest volume H of the Int. Tables of Crystallography [1] and our team's web site [2]. I hope this is helpful. all the best Irene Margiolaki Στις 2019-12-02 11:51, Peer Mittl έγραψε: > Could someone please give me some advice on how to query a publicly available > powder diffraction database? Upon (protein) crystallization we always get > large spherulites of an inorganic compound and I would like to know what it > is. It should be possible to use the scattering angles of these spherulites > (its definitely not ice) to query a powder diffraction database. But which > database (e.g. CSD) and how? > > All the best, > Peer > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 -- Irene Margiolaki, PhD Associate Professor, Department of Biology, Section of Genetics, Cell Biology and Development, University of Patras, GR-26500, Patras, Greece Office (Room Number 212) Tel: +302610997408, X-ray Lab (Room Number Y31) Tel: +302610996773, Crystallization Lab (Room Number 226) Tel.: +302610997200 Web sites: http://www.biology.upatras.gr/index.php?option=com_content&view=article&id=652:2012-11-01-08-31-26&catid=48&Itemid=336 https://sites.google.com/view/margiolaki-biology-upat Links: -- [1] https://drive.google.com/file/d/1KTnkln0EtWBR95YnxY1JyeDUJdZo7uuQ/view [2] https://sites.google.com/view/margiolaki-biology-upat/home To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
Re: [ccp4bb] Powder diffraction database
The database you want is at the International centre for diffraction data, icdd.com , and look in the Powder Diffraction File, PDF . I have never used it myself, and I imagine you need to query it with a diffraction pattern, however it can be parsed. Taking a simile of a pattern extracted from diffraction images, intended for protein crystal diffraction, may not be simple, as there often is preferred orientation, which gives lumps of high intensity around the ring. But it might be sufficient for 'phase recognition'. CDS is intended for curated, refined, single crystal structures, an extremely useful resource, but not for what you have in mind. Good Luck. Pierre Rizkallah *** Dr Pierre Rizkallah, Senior Lecturer Structural Biology Institute of Infection & Immunology, Sir Geraint Evans Building, School of Medicine, Heath Campus, Cardiff, CF14 4XN email: rizkall...@cardiff.ac.uk phone: +44 29 2074 2248 http://www.cardiff.ac.uk/people/view/126690-rizkallah-pierre -Original Message- From: CCP4 bulletin board On Behalf Of Peer Mittl Sent: 02 December 2019 09:51 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Powder diffraction database Could someone please give me some advice on how to query a publicly available powder diffraction database? Upon (protein) crystallization we always get large spherulites of an inorganic compound and I would like to know what it is. It should be possible to use the scattering angles of these spherulites (its definitely not ice) to query a powder diffraction database. But which database (e.g. CSD) and how? All the best, Peer To unsubscribe from the CCP4BB list, click the following link: https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2Fwebadmin%3FSUBED1%3DCCP4BB%26A%3D1&data=01%7C01%7Crizkallahp%40CARDIFF.AC.UK%7Cd8f14c3c7d4a4f4eebbb08d7770d325f%7Cbdb74b3095684856bdbf06759778fcbc%7C1&sdata=vjw%2BuUs5CCIHiw%2Fkk4lcxvLXsC3GCIpZG8n1P6KuLSU%3D&reserved=0 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
Re: [ccp4bb] Powder diffraction database
From memory, I’d look at the ICSD first; I think it’s got lots of powder information. From what I remember, CSD is entirely single crystal (though there might be some powder structures there), and is not what many people would call “publicly available”. You may or may not have some luck looking at COD (the Crystallography Open Database, not the demersal or pelagic fish of the same name….) How would you do it? Well, your googling skills are probably as good as mine, if not better. Harry > On 2 Dec 2019, at 09:51, Peer Mittl wrote: > > Could someone please give me some advice on how to query a publicly available > powder diffraction database? Upon (protein) crystallization we always get > large spherulites of an inorganic compound and I would like to know what it > is. It should be possible to use the scattering angles of these spherulites > (its definitely not ice) to query a powder diffraction database. But which > database (e.g. CSD) and how? > > All the best, > Peer > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
[ccp4bb] Powder diffraction database
Could someone please give me some advice on how to query a publicly available powder diffraction database? Upon (protein) crystallization we always get large spherulites of an inorganic compound and I would like to know what it is. It should be possible to use the scattering angles of these spherulites (its definitely not ice) to query a powder diffraction database. But which database (e.g. CSD) and how? All the best, Peer To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
