Re: [ccp4bb] Element type N+1

Dear all I attach herewith the Arg concerned. I actually saw no issue in Coot when I checked residue info. The issue was repeatable using both Refmac from Coot and from CCP4i. I rectified the issue simply by changing "N+1" back to "N" using a word editor, but would surely be glad to know more abou

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[ccp4bb] MrBUMP in CCP4I2

Hi all, I'm looking for some advice on MrBUMP. Is it possible to access MrBUMP via CCP4I2 with all the options it had in CCP4I? The options seem to have been drastically trimmed in CCP4I2. The reason I ask is that I have a tutorial that I've put a lot of work into over the years that involves t

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Re: [ccp4bb] Element type N+1

Hmm - I have never seen anything like that - the monomer for ARG has no N+1 elements.. Garib? Rob? Eleanor On Thu, 15 Oct 2020 at 15:08, Sam Tang wrote: > Dear colleagues > > I am trying to refine a structure with Refmac and the work completes > without any warning. However I am a bit puzzled f

Re: [ccp4bb] Element type N+1

Hello, can you possibly show us a couple of screenshots with atom labels of the affected side chain and a normal one? Best wishes, Jon Cooper. jon.b.coo...@protonmail.com Original Message On 15 Oct 2020, 15:07, Sam Tang wrote: > Dear colleagues > > I am trying to refine a stru

[ccp4bb] Element type N+1

Dear colleagues I am trying to refine a structure with Refmac and the work completes without any warning. However I am a bit puzzled for one single N atom on an Arg residue the element type becomes N+1. This doesn't happen on my another NCS chain and the input PDB seems fine. Could anyone kindly p

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Re: [ccp4bb] Error shows in Ligand file by using PyRx

On 14/10/2020 13:38, Abhilasha Thakur wrote: I have a query related to PyRx Virtual Screening Software, Some of my ligands files are not read by PyRx. I downloaded the SDF format and then SDF to PDB conversion by Open Bable, then uploaded the ligand library into the PyRx and then set as ligand