Dear Vandna, Paired refinement is indeed the most reliable way to see whether the higher resolution data help your refinement. It is done automatically on the pdb-redo.eu server if the resolution of the data used in refinement so far is lower than the resolution of your dataset (by at least 0.1A). We get the resolution from your REMARK 3 stuff in the input pdb file header. Although it is not an ideal experiment, you can also cheat pdb-redo into doing paired refinement by forging the header of your pdb file.
HTH, Robbie Sent from my Windows 10 phone From: Graeme Winter<mailto:graeme.win...@diamond.ac.uk> Sent: maandag 12 februari 2018 20:48 To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: Re: [ccp4bb] Resolution cut off The most useful information for this can come from paired refinement, which will tell you if the data in outer shell is improving the model. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3689524/ For example On balance it’s unlikely throwing away measurements will make your model better... Best wishes Graeme ________________________________________ From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Vands [vanx...@gmail.com] Sent: 12 February 2018 19:27 To: ccp4bb Subject: [ccp4bb] Resolution cut off Hi, I solved a crystal structure at 1.69 A resolution with R /R free 18 / 20 i used 1.69 A data. Data completeness is 100 % and for the outer shell, it's 50 %. for i /Sig I > 1. Do I need to cut resolution in refinement?? Vandna Kukshal Postdoctral Research Associate Dept. Biochemistry and Molecular Biophysics Washington University School of Medicine 660 S. Euclid, Campus Box 8231 St. Louis, MO 63110 -- 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
