Re: [ccp4bb] replacement for Scientific Linux

2024-04-26 Thread Tim Gruene
e > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A To u

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

2024-03-12 Thread Tim Gruene
following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & co

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

2024-03-12 Thread Tim Gruene
ecule > diffraction data. And using the small molecule coordinate files > transformed to a suitable format. I don't know if this is feasible or > even advised. Probably not. > > Thanks, > > Fred. > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Facul

Re: [ccp4bb] mixture

2024-03-04 Thread Tim Gruene
> > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditi

Re: [ccp4bb] what is isomorphous?

2023-12-21 Thread Tim Gruene
unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.

Re: [ccp4bb] Photon III vs HPC

2023-10-31 Thread Tim Gruene
ng list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A #

Re: [ccp4bb] Assistant Professor in Structural Biology, University of Nebraska-Lincoln

2023-10-16 Thread Tim Gruene
hs, following the calendar, including 1 month holidays Cheers, Tim -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A To uns

Re: [ccp4bb] Occupancy Refinement limitation

2023-09-06 Thread Tim Gruene
iscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of t

[ccp4bb] 2-years postdoc position on electron crystallography in Vienna

2023-08-29 Thread Tim Gruene
aim at starting the project in autumn this year, but are flexible by a few months. We look forward to ambitious applicants for an exciting project. Best regards, Tim Gruene P.S.: yes, this is the same position as posted August 7th, with the updated link to the job portal of the University

[ccp4bb] 2-years postdoc position on electron crystallography in Vienna

2023-08-07 Thread Tim Gruene
applicants for an exciting project. Best regards, Tim Gruene sent to the Bruker mailing list and the CCP4BB -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A

Re: [ccp4bb] Patenting ligand binding?

2023-07-28 Thread Tim Gruene
am not comfortable with this, but maybe I am a dinosaur? > > Graeme > > [...] > [...] > [...] > > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A

Re: [ccp4bb] Patenting ligand binding?

2023-07-28 Thread Tim Gruene
230228695.pdf > > Patent for use of electron diffraction to assess ligand binding > > Stumbled across this because the patent application cites my work - > felt that this would be of interest to the community > > … discuss? > > Graeme > > -- -- Tim Grue

Re: [ccp4bb] How to calculate experimental residual electron density map

2023-07-24 Thread Tim Gruene
ink: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruen

Re: [ccp4bb] AW: quantifying electron density

2023-07-01 Thread Tim Gruene
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- T

[ccp4bb] Win 10 DHCP-Server to assign fixed IP-address

2023-06-28 Thread Tim Gruene
. -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A To unsubscribe from the CCP4BB list, click the following link: https

Re: [ccp4bb] how to get mol files from PDB and restraint CIF?

2023-05-19 Thread Tim Gruene
Hi Frank, in line with Paul's comment, what is so apparent about openbabel not doing the job? I use it frequently to generate the input from PDB to the Grade-Server. Cheers, Tim On Fri, 19 May 2023 10:28:32 +0100 Frank von Delft wrote: > OpenBabel apparently does not. -- -- Tim Gruene H

Re: [ccp4bb] PDB redo R free

2023-04-28 Thread Tim Gruene
> > to make final Rfree value comparable? > > > > Best regards, > > > > Qixu Cai > > Email: caiq...@gmail.com > > > > > > -- > > > > To unsubscribe from the CCP4BB list, click the followin

Re: [ccp4bb] CIF file problem

2023-04-20 Thread Tim Gruene
rb5VepQ%2F%2FLJTUA%3D=0 > > > > > > > > > > > > > > ######## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.j

Re: [ccp4bb] Downloading trouble of SITCOM software

2023-03-01 Thread Tim Gruene
link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gru

Re: [ccp4bb] small scale -15C chiller

2023-02-03 Thread Tim Gruene
gt; sophisticated is taking place, like a signal on a CAN bus or god > knows what else. > > All the best, > > Artem > - Cosmic Cats approve of this message > > > On Fri, Feb 3, 2023 at 2:16 AM Tim Gruene > wrote: > > > Hi Artem, > > > > the s

Re: [ccp4bb] small scale -15C chiller

2023-02-02 Thread Tim Gruene
Hi Tim, > > > > Not sure if this would work, but can you get a voltage supply and > > connect it instead of the thermocouple? You would need something to > > provide a few mV: > > https://www.thermocoupleinfo.com/type-k-thermocouple.htm > > > > > > Ivan

[ccp4bb] small scale -15C chiller

2023-02-02 Thread Tim Gruene
. The system show -64C (probably the limit of the thermocoupe) and I can operate the system (and mount our new (brand-alien) detector). Thanks a lot! Best, Tim -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID

Re: [ccp4bb] Is this Spam? This looks like Spam.

2023-01-12 Thread Tim Gruene
11:30!"). Cheers, Tim On Thu, 12 Jan 2023 06:11:28 + "Goldman, Adrian" wrote: > I suspect your institutions are also using office365 outlook (also > known as crapmail) as mail server -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry Univer

Re: [ccp4bb] Replacement for Paratone-N?

2022-12-07 Thread Tim Gruene
> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of

[ccp4bb] Announcement EMAT workshop on electron crystallography

2022-12-01 Thread Tim Gruene
/antwerp-2023/ We are looking forward to seeing you in Belgium. Please circulate this information among your colleagues. Best regards, Tim -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A

Re: [ccp4bb] A challenging MR problem

2022-11-09 Thread Tim Gruene
re has a missing domain and I am trying to figure > out the best way to model this missing domain using the solved > (modeled) fixed core domain? My data is also imperfectly twinned, > with 4 twin fractions according to refmac5. > > Any help/ idea is appreciated! > > &

Re: [ccp4bb] Low resolution and high anisotropy

2022-10-24 Thread Tim Gruene
again for R/Rfree. Best regards, Tim On Mon, 24 Oct 2022 09:43:19 +0800 "Xu, Shenyuan" wrote: > Inspecting the electron > density map shows that the model does not fit the electron density > well. -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis F

Re: [ccp4bb] Jenkins?

2022-09-25 Thread Tim Gruene
# > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail

Re: [ccp4bb] Quantifying electron density inside of a given volume

2022-08-26 Thread Tim Gruene
following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandse

Re: [ccp4bb] open review?

2022-06-28 Thread Tim Gruene
ad your > >>>> application into the public domain for all to see? What about > >>>> the reviewer comments? > >>>> If not, why not? Afraid people will steal your ideas? Well, once > >>>> something is public, its pretty clear who got the i

Re: [ccp4bb] Regarding intf error 73

2022-06-10 Thread Tim Gruene
t; mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University

Re: [ccp4bb] SHELXD - Limit Number of CPUs?

2022-03-16 Thread Tim Gruene
t finds a .fin > file. Is there a way to limit its CPU and MEM usage? I am running > this on a large cluster along with other jobs and don't want to get > myself into trouble. > > Thanks so much! > > Best, > Jessica > -- -- Tim Gruene Head of the Centre for X-ray St

Re: [ccp4bb] Affordable open access publishing is finally here!

2022-02-22 Thread Tim Gruene
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Hea

Re: [ccp4bb] Add hydrogens

2021-09-29 Thread Tim Gruene
exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure

Re: [ccp4bb] criteria to set resolution limit

2021-09-12 Thread Tim Gruene
> To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at

Re: [ccp4bb] Some questions on tools for CCP4i2cloud: pdbset, pdbcur, coordconv, sftools

2021-08-30 Thread Tim Gruene
s issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of

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

2021-08-03 Thread Tim Gruene
ics, Universität > Hamburg Luruper Chaussee 149 / Bldg. 610 (HARBOR) | 22761 Hamburg | > Germany Tel. +49 (0)40 42838 3651 > www.thorn-lab.de<http://www.thorn-lab.de> | www.insidecorona.net > > > ##

Re: [ccp4bb] using chooch

2021-07-20 Thread Tim Gruene
ssage was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry Unive

Re: [ccp4bb] pictures in emails

2021-07-19 Thread Tim Gruene
subscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available a

Re: [ccp4bb] Strange indexing problem

2021-07-05 Thread Tim Gruene
; This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structur

Re: [ccp4bb] How to process two datasets 45 degrees apart?

2021-07-01 Thread Tim Gruene
www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of

Re: [ccp4bb] Co crystalization with less soluble ligand.

2021-06-23 Thread Tim Gruene
t; > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a >

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Tim Gruene
; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH > > Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher > Forschungszentren e.V. > > Aufsichtsrat: Vorsitzender Dr. Volkmar Dietz, stv. Vorsitzende Dr. > Jutta Koch-Unterseher Geschäftsführung: Prof. Dr. Bernd

Re: [ccp4bb] Meaning of a pdb entry

2021-05-31 Thread Tim Gruene
ww.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > > available at https://www.jiscmail.ac.uk/policyandsecurity/ >

Re: [ccp4bb] (R)MS

2021-05-27 Thread Tim Gruene
; To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > ############ > > To unsubscribe from the CCP4BB list, click the following link: > https:

Re: [ccp4bb] weight matrix selection

2021-04-08 Thread Tim Gruene
the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www

Re: [ccp4bb] cryptic error message trying to use LigPlot on an unknown ligand

2021-04-07 Thread Tim Gruene
returned by the PRODRG run. Always with the > same cryptic error message provided by the software (oops, app). > > Thanks, > > Fred. > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202

Re: [ccp4bb] Maniatis: Molecular Cloning

2021-03-26 Thread Tim Gruene
gt; > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are

[ccp4bb] Maniatis: Molecular Cloning

2021-03-26 Thread Tim Gruene
Hello erveryone, does anyone know whether Maniatis/Fritsch/Sambrock "Molecular Cloning" are still being printed and sold? I could not find it by ISBN (0‐87969‐309‐6) at my favourite book store. Or is there anything comparable? Best regards, Tim -- -- Tim Gruene Head of the Centre

Re: [ccp4bb] Linux Distro for setting up workstations - Is CentOS still a good choice?

2021-02-20 Thread Tim Gruene
## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions

Re: [ccp4bb] Contagious, Self-Distributing "Vaccines?"

2021-02-19 Thread Tim Gruene
economic growth is the > > real life saver. Does the prolonging of a reasonably measurable > > number well-lived lives in the West outweigh the extinguishing of a > > hard-to-assess number of much younger lives in the rest of the > > world? I'm glad I don't have to make tha

Re: [ccp4bb] Contagious, Self-Distributing "Vaccines?"

2021-02-19 Thread Tim Gruene
the following link: > >>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > >>> > >> > >> -- > >> > >> To unsubscribe from the CCP4BB list, click the following link: > >> https://www.jisc

Re: [ccp4bb] Contagious, Self-Distributing "Vaccines?"

2021-02-17 Thread Tim Gruene
to manipulate A, B, C yet? > > Or maybe it's too scary for primetime...nightmare bio-warfare > apocalypse? > > Has this sort of thing been done, or does it have a name? > > Jacob -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistr

Re: [ccp4bb] RCrane in Coot 0.8.9.2 for Mac

2021-02-09 Thread Tim Gruene
sage was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre

Re: [ccp4bb] Reprocessing images collected on an Eiger2 detector using Xia2Dials on CCP4i2's GUI

2021-01-04 Thread Tim Gruene
; 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

Re: [ccp4bb] version for old AMD processors

2020-12-10 Thread Tim Gruene
was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray

Re: [ccp4bb] wsl2 Ubuntu 20.04

2020-12-07 Thread Tim Gruene
4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/p

[ccp4bb] Workshop on electron crystallography Dec 17th 2020

2020-12-04 Thread Tim Gruene
to the registration at the workshop URL https://www.uni-ulm.de/en/einrichtungen/hrem/christmas-elec-crystall/christmas-elec-crystall/ The workshop program will soon be available. Best regards, TG on behalf of Tatiana Gorelik, Mauro Gemmi, Lukas Palatinus, and Stephanie Kodjikian -- -- Tim Gruene

Re: [ccp4bb] Stabilizing Mitegen reusable bases/mounts

2020-11-15 Thread Tim Gruene
gi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim

Re: [ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

2020-11-12 Thread Tim Gruene
application, I would be happy to hear! > > > > If any additional clarification is need, I'll fill it in! > > > > Best, > > Kamil > > > > > > > > To unsubscr

Re: [ccp4bb] R free rising

2020-11-04 Thread Tim Gruene
Nika > > > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of

Re: [ccp4bb] [xds] how to specify measuring angle

2020-10-08 Thread Tim Gruene
age was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] AW: Going back to Coot 0.8

2020-09-09 Thread Tim Gruene
t; https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are >

Re: [ccp4bb] AW: Going back to Coot 0.8

2020-09-09 Thread Tim Gruene
ail.ac.uk/policyandsecurity/ > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > This message was issued to members o

Re: [ccp4bb] Omega angles with molprobity

2020-09-04 Thread Tim Gruene
probity tool provides that info. Any idea? > > Many thanks! > > Best wishes > > Joana Pereira > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phon

Re: [ccp4bb] diffdump in CCP4 7.1

2020-08-21 Thread Tim Gruene
alent script in CCP4 7.1? > > > > Thanks, > > Jan > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A

Re: [ccp4bb] Problems with refinement of nucleic acid structure

2020-07-30 Thread Tim Gruene
too high for this small > object and very high resolution, in my opinion. > > Best regards, > > Rafal > > > > To unsubscribe from th

Re: [ccp4bb] [EXTERNAL] chirality with electron diffraction

2020-07-20 Thread Tim Gruene
in theory > can be done, but only difficult in practice? > > Best, > Herman > > > > -Ursprüngliche Nachricht- > Von: Tim Gruene > Gesendet: Montag, 20. Juli 2020 11:03 > An: CCP4 bulletin board ; Schreuder, Herman > /DE Betreff: [EXTERNAL] chirality wit

[ccp4bb] chirality with electron diffraction

2020-07-20 Thread Tim Gruene
the liberty to adjust the subject. -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A To unsubscribe from the CCP4BB list

Re: [ccp4bb] Quote source inquiry

2020-07-17 Thread Tim Gruene
fferent cell parameters) then refine cell again. Please also > > note that if you are refining cell parameters then the resolution > > of the data will also change (if you are refining all six > > parameters then changes will be anisotropic) > > > > > > In gene

Re: [ccp4bb] Quote source inquiry

2020-07-16 Thread Tim Gruene
; > radius and "a" the thickness of a pizza. Then the volume > > >of that pizza is equal to pi*z*z*a ! > > > ** > > > > > > ##

Re: [ccp4bb] Accessing full list of programs in CCP4I2

2020-07-07 Thread Tim Gruene
WA-JISC.exe?SUBED1=CCP4BB=1 > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 > > #

Re: [ccp4bb] Lost extension bar in Coot

2020-06-11 Thread Tim Gruene
was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry Univers

Re: [ccp4bb] Question about small molecule crystallography

2020-06-02 Thread Tim Gruene
rançois Hoh > > Centre de Biochimie Structurale, > UMR 5048 CNRS, UMR 1054 INSERM > 29, rue de navacelles > 34090 Montpellier Cedex, France. > Phone: +33 467 417 706 > Fax: +33 467 417 913 > > > -- -- Tim Gruene Head of

Re: [ccp4bb] Strange Pseudosymmetry Effects

2020-05-28 Thread Tim Gruene
> > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 > > This message was

Re: [ccp4bb] What refinement programs are fully Open Source?

2020-05-07 Thread Tim Gruene
03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2Fwebadmin%3FSUBED1%3DCCP4BB%26A%3D1data=02%7C01%7Cpr159%40leicester.ac.uk%7Cf8cc2fb23bb84707d7a708d7f2a96338%7Caebecd6a31d44b0195ce8274afe853d9%7C0%7C0%7C637244681

Re: [ccp4bb] disinfecting keyboards

2020-05-06 Thread Tim Gruene
hat suffered from having > >> the writing removed with that or 100% ethanol. Both work and as > >> long as they are 100% (no water), the keyboard and mouse have no > >> issues. > >> > >> > >> Diana > >> > >> > >> *

[ccp4bb] disinfecting keyboards

2020-04-29 Thread Tim Gruene
. But maybe there are other ways that won't require gloves? Best regards, Tim -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A

Re: [ccp4bb] superimposition of 3D structures with the DNA part only

2020-04-24 Thread Tim Gruene
superpose (two protein:dsDNA > complexes). Not using the protein part, but superposition through the > dsDNA. > > I'm not quite certain what is the "best" way of doing this. > > Your suggestions will be appreciated, thanks. > > Fred. Vellieux > -- -- T

Re: [ccp4bb] New phasing approach

2020-04-01 Thread Tim Gruene
6 571 0536 > > -- > > Many plausible ideas vanish > > at the presence of thought > > -- > > > > > ########

Re: [ccp4bb] COVID-19 protease inhibitors - 2nd call for designs - Thurs midnight

2020-04-01 Thread Tim Gruene
/cgi-bin/webadmin?SUBED1=CCP4BB=1> > #### > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 -- -- Tim Gruene Head of the Centre for

Re: [ccp4bb] [g...@globalphasing.com: [ccp4bb] An error in the IUCr Online Dictionary of Crystallography] (fwd)

2020-03-11 Thread Tim Gruene
stromathematical curiosity: let "z" be the > radius and "a" the thickness of a pizza. Then the volume > of that pizza is equal to pi*z*z*a ! > ** > > ############ > > To unsubscribe from the CCP4BB list, click the following link: > https

[ccp4bb] arpnavigator: change contour plane orientation

2020-03-07 Thread Tim Gruene
Dear all, the arpnavigator can display the contour levels of a map ("map style plane"). Does anyone know how to change the orientation of the plane, i.e. the normal of the cutting plane? Best regards, Tim -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of

Re: [ccp4bb] Overrefinement considerations and Refmac5.

2020-03-07 Thread Tim Gruene
0.1948 > 0.2880 > > 0.0076 > > 1.6308 > > 0.1176 > > > > *Refinement Parameters* > [image: image.png] > > So like nothing looks satisfying I decided to ask my questions here... > > What do you recommend to fix my problem, which is a too large difference > between R and Rfree? > > Thank you for answ

Re: [ccp4bb] Hydrogens in PDB File

2020-03-01 Thread Tim Gruene
r refinement, > >> then it’s only fair that they be present in the deposited structure so > >> that downstream users know what went into generating the reported > >> statistics) to the practical (if the paper’s conclusions don’t rely on > >> any arguments based

Re: [ccp4bb] MX data processing with GPUs??

2020-02-18 Thread Tim Gruene
carefully and consider possible > querying to the sender before copying, disclosing or distributing it. If > you have received this email by mistake, please notify the sender and > delete it immediately. > > #### > &

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

2020-02-12 Thread Tim Gruene
d references > therein (https://www.biorxiv.org/content/10.1101/224402v1) and check my > #WhyOWhy tweets (@marin_van_heel). See also: van Heel - Unveiling ribosomal > structures: the final phases - Current opinion in structural biology 10 > (2000) 259-264. > > Cheers, > Marin >

Re: [ccp4bb] refinement of 0.73A data in shelxl

2020-02-07 Thread Tim Gruene
ifferent non-zero PART number are excluded; this is suitable for a > solvent molecule disordered on a special position of higher symmetry > than the molecule can take". > > I use PART 1/PART 2/PART 0 all the time in "small molecule world" but > I've used PART -1 precisely o

Re: [ccp4bb] refinement of 0.73A data in shelxl

2020-02-06 Thread Tim Gruene
factor is derived from the > number next to the name." Once I adjusted the numbers in the second column > of my inhibitors to match the DISP list numbering, Rfree dropped to 16.96% > and the map looks notably better (see attached snap shot). > > > Again, thank you very much for

Re: [ccp4bb] Macromolecular Crystallography workshop in South America 2020

2020-02-05 Thread Tim Gruene
ribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 > > > > > To

Re: [ccp4bb] refinement of 0.73A data in shelxl

2020-02-04 Thread Tim Gruene
ss it correctly? > > > > > > Thank you very much for your help! > > Best, matthias > > > > > > > > > > > > > Dr. Matthias Barone > > AG Kuehne, Rational Drug Design > > > Leibniz-Forschungsinstitut für Molekulare Pharmakologie (F

Re: [ccp4bb] Protein concentration for the initial crystallisation trials

2020-01-08 Thread Tim Gruene
ther than the > classic PCT from Hampton? Armando > > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 -- -- Tim Gruene Head of the

Re: [ccp4bb] 8/ 2263 spots indexed XDS

2019-11-29 Thread Tim Gruene
scribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ##

Re: [ccp4bb] Shelx and debian 10

2019-10-08 Thread Tim Gruene
iously). > > Note that -rpath is not the same as -L: -L is used at link-time to find > the libraries needed to check that all the symbols are resolvable. > -rpath is used to locate shared libraries at run-time: its argument > doesn't even have to exist at link-time. If you go down this

Re: [ccp4bb] Shelx and debian 10

2019-10-07 Thread Tim Gruene
tria > > > > +43 (676) 571-0536 > > > > bernhard.r...@i-med.ac.at > > > > -- > > -- > > > > k.k. Hofkristallamt > > > > San Diego, CA 92084 > > > > 001 (925) 209-7429 > >

Re: [ccp4bb] Rfree from another mtz file

2019-09-16 Thread Tim Gruene
## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna

Re: [ccp4bb] AW: [bruker-axs] cbf to sfrm

2019-08-29 Thread Tim Gruene
atform. > > > > I did not debug this new feature very thoroughly, but it worked for me so > far. > > Any bug reports are welcome to this address > tim.gru...@univie.ac.at<mailto:tim.gru...@univie.ac.at> > > > > I hope this is helpful for one or two users.

Re: [ccp4bb] [6HR5] collected on an Eiger so Rmerge not relevant

2019-08-01 Thread Tim Gruene
ay be confidential or protected from disclosure and is > only for review and use by the intended recipient. Access by anyone else is > unauthorized. Any unauthorized reader is hereby notified that any review, > use, dissemination, disclosure or copying of this information, or any act > or omiss

[ccp4bb] cbf to sfrm

2019-07-28 Thread Tim Gruene
, of SAINT, and of the SFRM header format. Kind regards, Tim cc Bruker mailing list, CCP4BB, phenixBB -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID

Re: [ccp4bb] Resonant Scattering Directionality

2019-07-26 Thread Tim Gruene
; > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1 -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ###

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