Hi Stephen A value of 1.48 A sounds reasonable to me. For H2O2 https://cccbdb.nist.gov/exp2x.asp?casno=7722841&charge=0 Also in the paper below we have the structure of a peroxide derivative pretty much at atomic resolution and the O-O distance refined at 1.47 A Bui et al. Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase.<https://pubmed.ncbi.nlm.nih.gov/25314114/> Angew Chem Int Ed Engl. 2014 Dec 8;53(50):13710-4. doi: 10.1002/anie.201405485. Epub 2014 Oct 14.
HTH Best wishes Roberto ______________________ Professor Roberto A Steiner www.steinerlab.org<https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.steinerlab.org%2F&data=04%7C01%7Croberto.steiner%40kcl.ac.uk%7C5f815c2993e54b4b7f2208d951ce63c6%7C8370cf1416f34c16b83c724071654356%7C0%7C0%7C637630769158283026%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=G%2F9XHbuLBYMMLFnk0LxWXl20yxGNA%2F%2FGfUUEygqZOiE%3D&reserved=0> https://twitter.com/steiner_lab roberto.stei...@kcl.ac.uk<mailto:roberto.stei...@kcl.ac.uk> Randall Centre for Cell and Molecular Biophysics Faculty of Life Sciences and Medicine King's College London Room 3.10A New Hunt's House, Guy's Campus SE1 1UL, London, UK Phone 0044 20 78488216 Fax 0044 20 78486435 roberto.stei...@unipd.it<mailto:roberto.stei...@unipd.it> Dipartimento di Scienze Biomediche Università degli Studi di Padova Viale G. Colombo 3 35131 Padova, Italia Telefono 0039 049 8276409 Responses to emails are not expected outside of your normal working hours. From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of "stephen.c...@rc-harwell.ac.uk" <00008f3604def7f0-dmarc-requ...@jiscmail.ac.uk> Reply to: "stephen.c...@rc-harwell.ac.uk" <stephen.c...@rc-harwell.ac.uk> Date: Monday, 28 November 2022 at 18:29 To: "CCP4BB@JISCMAIL.AC.UK" <CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] Question about CCP4 monomer dictionaries You don't often get email from 00008f3604def7f0-dmarc-requ...@jiscmail.ac.uk. Learn why this is important<https://aka.ms/LearnAboutSenderIdentification> Dear CCPBB, I have a question regarding the origin of the monomer libraries in CCP4. I ask because I have quoted the bond length listed in the monomer library describing peroxide in a manuscript and a referee has asked for a reference since they seem to disagree with the quoted value of ~1.48 A. My understanding is that parameters describing bond length, angles etc are derived from structures in the CSD is this the case? Is there an appropriate reference out there somewhere? Thanks very much in advance, Steve Dr Stephen Carr Research Complex at Harwell (RCaH) Rutherford Appleton Laboratory Harwell Oxford Didcot Oxon OX11 0FA United Kingdom Email stephen.c...@rc-harwell.ac.uk tel 01235 567717 This email and any attachments may contain confidential, copyrightand or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorized 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 this email. Any views or opinions presented are solely those of the author and do not necessarily represent those of the Research Complex at Harwell. There is no guarantee that this email 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. We use an electronic filing system. Please send electronic versions of documents, unless paper is specifically requested. This email may have a protective marking, for an explanation, please see: http://www.mrc.ac.uk/About/informationandstandards/documentmarking/index.htm<https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mrc.ac.uk%2FAbout%2Finformationandstandards%2Fdocumentmarking%2Findex.htm&data=05%7C01%7Croberto.steiner%40KCL.AC.UK%7C39d284ed12984c17a86308dad1662063%7C8370cf1416f34c16b83c724071654356%7C0%7C0%7C638052533931145000%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=uN%2Fm7XhVbo10paQNfB3jBMZOoYewF4CZkGvEoeTUIv4%3D&reserved=0>. ________________________________ 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://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C01%7Croberto.steiner%40KCL.AC.UK%7C39d284ed12984c17a86308dad1662063%7C8370cf1416f34c16b83c724071654356%7C0%7C0%7C638052533931145000%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=348KRTeXgGMmpoHQVCooLbtTu6bcnH1DTIKW%2F8bg0Qs%3D&reserved=0> ######################################################################## 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/
