Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Hi Devbrat,Have you tried indexing using XDS multi-lattice processing? It is a very useful indexing process for multi-lattice and/or 2nd lattice interference with the major one. Best,Rezaul Karim, Ph.D.Structural Biology ScientistNurix Therapeutics Inc.Sent from my iPhoneOn Nov 15, 2023, at 6:22 

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Dear Prof John Thank you for your valuable time and insight. I will do as you have suggested. *Warm Regards-* *Devbrat Kumar* On Wed, Nov 15, 2023 at 11:28 PM John Bacik < b45abf420e1f-dmarc-requ...@jiscmail.ac.uk> wrote: > > Hi Devbrat, here are a couple of other things to try: > > -

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Dear Prof Gerard Thank you for your in-depth analysis of the possibilities I am facing. The image slicing was at 0.1 degrees. *Warm Regards-* *Devbrat Kumar* On Wed, Nov 15, 2023 at 5:21 PM Gerard Bricogne wrote: > Dear Devbrat, > > With the unit-cell geometry you have, namely a very

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Dear Professor, Thank you for your valuable suggestions. I have attempted to investigate the NCS operator, but it seems to be a monomer. Nevertheless, I will reconsider your suggestion regarding this matter. I employed the concept of using high-resolution data (2 Angstroms) without cutoff for

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Hello Professor Kay Thank you for your in-depth and valuable suggestions. 1. I used to observe multiple spots at one Phi, and at 90 degrees, I would find a streak of spots. The crystal used to be spade-shaped. The spots are visible in a count of 8 (matching the total number of crystal lattices).

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Dear Professor Phil Thank you for highlighting and providing input. Yes, The space group is P21. *Warm Regards-* *Devbrat Kumar* On Wed, Nov 15, 2023 at 5:39 PM Phil Evans wrote: > Is the space group really P2? P21 is MUCH more common > Phil > > > On 14 Nov 2023, at 15:55, Devbrat Kumar

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Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Hi Devbrat, here are a couple of other things to try: - When screening crystals use rastering to find regions of the sample where multiple lattices may be less problematic. If multiple lattices are observed, often regions on the crystal(s) close to the edge will not be as affected by

Re: [ccp4bb] Problem with ligand identification

Hi Rafal, Have you tried automated ligand finding tools e.g. Checkmyblob? https://checkmyblob.bioreproducibility.org/server/ Cheers, Matt From: CCP4 bulletin board on behalf of Rafal Dolot Sent: 15 November 2023

Re: [ccp4bb] Problem with ligand identification

DTT? Inviato da Outlook per Android From: CCP4 bulletin board on behalf of Rafal Dolot Sent: Wednesday, November 15, 2023 3:00:50 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Problem with

Re: [ccp4bb] Problem with ligand identification

Hi Rafal, Did you try oxalic acid? The density being close to His, and with the shape, give it a try! Good luck! Pradeep Pallan From: CCP4 bulletin board on behalf of Rafal Dolot Sent: Wednesday, November 15,

Re: [ccp4bb] Problem with ligand identification

How does it look with gl gl... glycerol fitted ;-? Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Sent from Proton Mail mobile Original Message On 15 Nov 2023, 14:00, Rafal Dolot wrote: > Hello everyone, > > I need help identifying the ligand I found on the electron

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Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Is the space group really P2? P21 is MUCH more common Phil > On 14 Nov 2023, at 15:55, Devbrat Kumar wrote: > > sed data were integrated with the data reduction tool AIMLESS in the CCP4i2 > suite. To unsubscribe from

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Dear Devbrat, With the unit-cell geometry you have, namely a very long axis and two much shorter ones, you have to be exceedingly careful about how the data are collected, and in particular about the crystal orientation and image width. If the long axis can be brought close to being

Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

You seem pretty near to having solved your structure! Ignoring the data problems.. Extra steps I might have used. 1) Self rotation function. (in CCP4I2 the task is under data analysis ..) Does it suggest a NCS operator? If so is this a two fold? which might mean you have a dimer.. 2) Now you

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Re: [ccp4bb] Multi-lattice crystal data processing strategy for structure solution

Hello Devbrat, your project is difficult and there is no magic bullet to solve its problems. Your approach is good because it always pays off to process the data carefully. In this respect, let me make a few comments. 1) you don't say why you call the diffraction patterns "multi-lattice". What