Re: [ccp4bb] Lowering R factor from small molecule structure

2021-06-03 Thread Rangana Warshamanage
Hi Jacob, >>The systematic absences in the hkl file pointed to P212121 being the space group, which is what it was processed in. If the data were processed in this space group (Laue class), the analysis of the systematic absence won't tell anything else. Probably, it would be more useful to proces

Re: [ccp4bb] AI papers in experimental macromolecular structure determination

2021-08-06 Thread Rangana Warshamanage
Not sure someone already mentioned these (highly likely) https://www.nature.com/articles/s41586-019-1923-7 https://www.nature.com/articles/s41586-021-03819-2 https://science.sciencemag.org/content/early/2021/07/19/science.abj8754 On Tue, Aug 3, 2021 at 12:53 PM Thorn, Dr. Andrea < andrea.th...@u

Re: [ccp4bb] am I doing this right?

2021-10-16 Thread Rangana Warshamanage
If a random variable gets the same value in its all occurrences, its variance should be zero, isn't it? Or do I not understand that? Rangana. On Sat, 16 Oct 2021, 08:49 Kay Diederichs, wrote: > Dear Gergely, > > with " 10 x 10 patch of pixels ", I believe James means that he observes > 100 neig

Re: [ccp4bb] merging an hkl file

2018-04-18 Thread Rangana Warshamanage
Hi Gihan, Apart from Takanori's answer, you'll lose information in high resolution data as they usually tend to be this nature. This can introduce bias in the refinement. Rangana On Wed, Apr 18, 2018 at 12:27 AM, Gihan Ketawala wrote: > can someone tell me what are the posible consiquences of

Re: [ccp4bb] data processing with split/bad crystals

2018-07-16 Thread Rangana Warshamanage
CrysAlisPro would be my best bet. It has an option for multicystals and twinning. Also it offers a very good visual tools to see any relationships between multiple lattices, if they have. Rangana On Mon, 16 Jul 2018 at 22:16 Andreas Förster wrote: > Dear Tommi, > > DIALS is good with multiple l

Re: [ccp4bb] crystals that dont diffract :( :(

2018-08-14 Thread Rangana Warshamanage
Hi Careina, Some other things to check for: Where did you measure the crystal, on a home source or at a synchrotron? if at a synchrotron, try to put bit more flux and see whether you see any diffraction? Also check the beam and your crystal alignment. Rangana On Tue, Aug 14, 2018 at 12:15 PM,

Re: [ccp4bb] [3dem] Which resolution?

2020-03-08 Thread Rangana Warshamanage
"The best estimate we have of the "true" B factor is the model B factors we get at the end of refinement, once everything is converged, after we have done all the building we can. It is this "true B factor" that is a property of the data, not the model, " If this is the case, why can't we use mod

Re: [ccp4bb] [3dem] Which resolution?

2020-03-08 Thread Rangana Warshamanage
B-factors similar to true B-factors is another question. Rangana On Sun, Mar 8, 2020 at 7:06 PM Ethan A Merritt wrote: > On Sunday, 8 March 2020 01:08:32 PDT Rangana Warshamanage wrote: > > "The best estimate we have of the "true" B factor is the model B factors > &g

Re: [ccp4bb] Vote for cryoEM

2020-03-31 Thread Rangana Warshamanage
What's the purpose of this contest? Why one method needs to be crowned over another? Rangana On Tue, Mar 31, 2020 at 7:01 PM Gloria Borgstahl wrote: > I personally don't tweet. > > > On Tue, Mar 31, 2020 at 12:21 PM Sweet, Robert < > 27e0eb9d20ec-dmarc-requ...@jiscmail.ac.uk> wrote: > >> Re

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

2024-03-15 Thread Rangana Warshamanage
The line causing troubles is SFAC, I think On Thu, 14 Mar 2024, 22:44 Navdeep Sidhu, wrote: > Dear Fred, > > I hope you'd agree that another good way to bypass similar issues is > that before working on data where you don't know the model, you try out > data where you do. And so I'd recommend t