Re: [ccp4bb] Protein-DNA covalent bond refinement

2020-07-03 Thread Robert Nicholls
Dear Cristina, In CCP4 you've got two options that use the modern approach (Acedrg): (1) CCP4i2 -> Ligands -> Make Covalent Link. (2) Coot -> Calculate -> Modules -> CCP4. This will make a "CCP4" menu appear that contains the option: Make Link via Acedrg. Hopefully it's pretty

Re: [ccp4bb] Protein-DNA covalent bond refinement

2020-07-03 Thread Eleanor Dodson
You can create a link in COOT.. Eleanor On Thu, 2 Jul 2020 at 16:10, Cristina Machon wrote: > Dear all, > > I am writing regarding a problem we are facing with the refinement of a > structure. We would really appreciate it if anybody could suggest how to > set up geometrical restraints for a

Re: [ccp4bb] flow rate for cooling stream?

2020-07-03 Thread James Holton
To add: I think what Dr. Garman means by "match" is not necessarily to set the two flow rates to the same value.  The optimal settings will depend on the size, shape, and even orientation of your nozzle.  You need to fiddle with the outer stream flow rate to find the one that minimizes the

[ccp4bb] AW: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Schreuder, Herman /DE
Hi David, you are right, the M in MPR is just a count of “whatever” is averaged to get the final intensities. However, from this “inexhaustible thread” it is also clear that there will be no agreement on what to call this “whatever”  Best, Herman Von: David Waterman Gesendet: Freitag, 3.

Re: [ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread David Schuller
We routinely use NoMachine NX or X2Go to share the desktop for remote data collection. And recently I have personally collected data using such while simultaneously running a Zoom window for communication. Internet speed to my home is about 100 Mbps download, 11 Mbps upload. A few notes: If

Re: [ccp4bb] AW: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Gerard Bricogne
Dear Herman and David, This thread seems inexhaustible :-) . On the matter of "measurement" vs. "observation", we seem again to be in a situation described by the British idiom "half of one and half-a-dozen" of the other, i.e. distinct but synonymous terms between which a choice is

Re: [ccp4bb] AW: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread John R Helliwell
Dear Colleagues, Now that Herman has announced a quietude I thought you might enjoy this quite short report on a synchrotron radiation issue that came up some years back via the JSR Main Editors into the IUCr Nomenclature Committee, chaired by Andre Authier, Past President of the IUCr:-

Re: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread David Waterman
Hi Herman, I started googling and ended up completely lost down a rabbit hole (have a look here if you want to see what I mean: https://plato.stanford.edu/entries/measurement-science/). As a result I'm no longer sure I know what the word "measurement" means! I tried to simplify things with a

[ccp4bb] AW: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Schreuder, Herman /DE
Dear David, Thank you for your reaction. It has become clear to me that although most people understand what I intended with “measurement”, in practice it is very much in the eye of the beholder. It was suggested in the BB to use observation instead, but I am fairly sure that some people will

Re: [ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread David Waterman
I should say I also saw flashing during screen share in a Zoom call. This might also be because only a single window was shared, and this window overlaid another on the speaker's desktop. I saw flickering glimpses of the Word document underneath the window the speaker was trying to share. --

Re: [ccp4bb] flow rate for cooling stream?

2020-07-03 Thread Elspeth Garman
Yes, if you don’t match the inner and outer stream rates you get turbulent flow at the boundary between them and ice build up on the sample. Best wishes Elspeth From: CCP4 bulletin board On Behalf Of Marcus Winter Sent: 03 July 2020 09:29 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] flow rate

Re: [ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Hi James, At your offline suggestion I tried this myself and observe the same fit inducing flashing - however when I shared the desktop (which had a full-screen NX session running) it worked fine The performance seems good enough to be able to follow along with data collection at the very

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Navdeep Sidhu
Dear Ian, I stand corrected: I should have realized before writing rather than afterwards that you were surely stressing the formalization (or formalisation) part. Cheers, Navdeep --- On 02.07.20 22:09, Ian Tickle wrote: > > Hi Navdeep > > Yes good point, the principle of redundancy (though

Re: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread David Waterman
Hi Herman, I like the idea of MPR, but I continue to worry about the term "measurement". The intensity associated with a particular reflection is a fit based on a scaling model, and ultimately, depending on your integration software, may be linked to a weighted sum of two raw measurements: the

Re: [ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread Sandy, James (DLSLtd,RAL,LSCI)
Hi all, I have had problems trying to share my screen using Teams when using the NX client. I have experienced the screen flashing in a manner which may induce fits! This may be related to sharing a window rather than the whole desktop but something to be aware of. I have taken to using Zoom

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Thanks Ian - I think you raise some excellent points - while I think the general reader (TM) would understand that redundancy and multiplicity mean broadly the same thing in Table 1, I think having program developers document _precisely_ what they mean by those values would be very valuable. I

Re: [ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Hi Nick I’ll offer a vote in favour of teams, as it is possible with the desktop application to hand over control as well for a shared window (e.g. NX) so your student could perform the collection themselves under your supervision rather than just watching. I’ve not tried teams + NX as a

[ccp4bb] flow rate for cooling stream?

2020-07-03 Thread Marcus Winter
Dear Patrick, Herman, Regarding the Cryostream, then referring to the Cryostream 800 brochure indicates that the N2 (gas) flow rates employed are in the range of 5 - 10 litres / minute, … and, I guess, therefore something similar for the outer dry air 'shield' stream. Obviously, it’s

[ccp4bb] Relaying a remote data collection on using moodle collaborate or Microsoft Teams

2020-07-03 Thread Nicholas Keep
We are going to be doing a data collection for an MRes student at Diamond in the next couple of weeks.  These are his first crystals.  It would be good if he could be involved in watching it. I was wondering if anyone had tried sharing screen and voice via moodle collaborate or Microsoft

[ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

2020-07-03 Thread Schreuder, Herman /DE
Dear Ian, Since some very advanced countries still use miles, Fahrenheit and inches, I did not expect anything to change. It was an escalating discussion in this thread on data completeness(!) on the use of multiplicity vs redundancy that made me suggest a different term. Except for an

[ccp4bb] AW: [EXTERNAL] [ccp4bb] flow rate for cooling stream?

2020-07-03 Thread Schreuder, Herman /DE
Dear Patrick, if I recall correctly, our systems run at 10-15 ml/min (gas). I will check on Monday when I am back in the lab. The original cryostreams would run for several day's on a tank of liquid nitrogen. However, they had significant hardware to dry the nitrogen and to ensure a constant