Well I do this by overlapping one domain of protein A onto protein B - you
can do that in coot - then overlap the second domain of the shifted A onto
the second domain of B. The coot log file tells you omega phi kappa applied
and kappa is your angle of interest... is that clear enough - I could
THis is always a difficult decision. More commonly I have worried about the
best resolution cut off.
Judge on high Rmerges? Keep the overall R value acceptably low?? etc etc..
I always come back to the map - is it sharper with the extra data? Is more
unmodelled solvent showing up? etc..
Sorry lande fu- solutions P4 also can also be on different origins. That
is a polar spacegroup and any value along the c axis is acceptable. But
probably the mr search for both models just sets that to zero...
the r factors for two models being are so different is not so surprising.
How well do
You know there are alternative origins for P43212 - and a different MR
search very often will opt for a different origin..
from CCP4 doc
P4(123)2(1)2 - I4(1)22
chains and 1 chain on a special position? I would vote for the latter.
> > Best,
> > Herman
> > *Von:* CCP4 bulletin board *Im Auftrag von
> > *Peer Mittl
> > *Gesendet:* Freitag, 27. August 2021 10:17
> > *An:* CCP4BB@JISCM
ATTACHED SOME CORRESPONDENCE WITH David Lawson re these issues/.
On Tue, 31 Aug 2021 at 10:29, Robbie Joosten
> Hi everyone,
> Thank you for the replies so far on and off list, they are really helpful.
> Feel free to keep them coming.
> > -Original
cludes both the possibility of merohedral and pseudomerohedral twinning.
>> In the latter case, the obliquity parameter can be set using the keyword
>> I wonder since which CCP4 version (or date) this is the default behaviour.
>> best wishes,
Back to FreeR factors - Phenix, and I believe FreeRflag now select FreeRs
in the highest possible symmetry for the crystal class - eh P6/mmm for a
trigonal crystal, and expand the set to fill the actual space group. This
means the Free R assignment is suitable if later the crystal symmetry is
> refinement in P3221 would come up with the same occupancies for the
> > alternative conformations for the "extra" chain on the 2-fold axis. It
> > seems as if the "well-ordered" chains (2 in P3221, 4 in P32) form a
> > sublattice with P3221 symmetry and it'
Motto =mitti in predictive text!
On Thu, 26 Aug 2021 at 16:52, Eleanor Dodson
> Great, motto. I think you have nailed it! Did you use tefmac for twinned
> refinement? And if so what did it suggest the twin fraction is?
> On Thu, 26 Aug 2021 at 16:30, Peer Mittl wro
Great, motto. I think you have nailed it! Did you use tefmac for twinned
refinement? And if so what did it suggest the twin fraction is?
On Thu, 26 Aug 2021 at 16:30, Peer Mittl wrote:
> Yes, the data indeed seems to be twinned and the tNCS has masked the
> twinning statistics, which is why I
I must admit in cases like this, my first thought is - could the space
group be wrong? or is it twinned - quite common in this space group..
the normal twinning tests are sometimes misleading when you have
I would reprocess the data as P32, generate a model with
r for the anomalous signal
> for X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When
> you choose Br instead of Grr, you find
> http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your
> values from the interactive plot
Grr - stuck at home - what is f' and f' for Br???
All nicely tabulated on my desktop but not here..
So use chooch..
but it grumbles about file name null
How can I make it happy?
Any help gratefully received
eleanor@wombat cysbfull % chooch -e Br -e 0.92
Your self rotation strongly suggests a different spacegroup - I would look
back at the integration and processing before puzzling over cell volumes!
On Mon, 5 Jul 2021 at 16:00, Schreuder, Herman /DE <
> Wat is the Matthews number, would
Why you have this problem I cannot guess, but your self-rotation clearly
shows 2 2 2 symmetry.
Try another data processing system?
On Mon, 5 Jul 2021 at 14:54, Robert S Phillips wrote:
> I collected data last week on crystals of tyrosine phenol-lyase obtained
> under new conditions.
> 0.311 0.345 0.000 0.000 0.025 0.016 0.000 0.000
> 0.345 0.380 0.000 0.000 0.021 0.014 0.000 0.000
> Gamma 0.24162
> Log likelihood: 2.920853e+04 Log likelihood (free): 0.00e+00
> $TABLE :Cycle 1 SigmaA statistics:
The extract from the log file looks OK - can you send the whole log.txt?
On Fri, 25 Jun 2021 at 12:09, Savvas Savvides
> Dear colleagues,
> I am trying to run Parrot via CCP4-7.1.014 and the CCP4i2 GUI on a
> MacBookPro (OSX 10.15.7) and keep getting the following error report
I know not many will have met Jenny in person but maybe more have read
Crystal Structure Analysis - a Primer by Glusker and Trueblood.
It is an excellent book, and widely plagiarized!
Please send a message if you would like to
*From:* Miriam Rossi
As you know Paul I would like COOT to output a list of peaks into a
"coordinate " file..
You can do it laboriously by hand using Add atom at peak position but that
On Thu, 10 Jun 2021 at 22:14, Edward A. Berry wrote:
> On 06/10/2021 11:19 AM, James Holton wrote:
peakmax MAPIN "myfile.ccp4" XYZOUT "myfiles_omit_atom.pdb" <
> Paul was a little too terse, perhaps.
> In script form
> peakmax MAPIN myfile.ccp4 XYZOUT myfiles_omit_atom.pdb << EOF-pmx
> keywords in here
> at least that's what works for me in Csh. Bash proselytizers will
First spacegrouop - trigonal spacegroups can also be indexed as C2 so it
isnt so surprising that a P6/mmm should masquerade as C2.
I would look very carefull at the POINTLESS symmetry scores and see if some
are more convincing than others.
But how I hate RNA & DNA - molecular replacement
James - could you send me a few examples to add to the documentation?
Lockdown means I cant easily access my own examples - all trapped on the
On Mon, 7 Jun 2021 at 17:18, James Holton wrote:
> I wrote a script for auto-generating occupancy refinement relationships
In GUI2 the Advanced box allows you to do that
eg RESO 10 3 say if you wanted to restrict resolution..
On Mon, 7 Jun 2021 at 11:35, Marina Gárdonyi <
> I didn't know that I can also enter keywords without a file! That is a
> good note,
here is an extract from the documentation.
is it a help?
i will try to find examples.
This keyword defines number of cycles of refinement.
Occupancy refinement (version 5.6.0037) from Tidied up
occupancy group id chain ... residue
occupancy group id chain ...
esn't necessarily imply a 4-fold axis (i.e.
> a closed group). It could simply be 2 (or even 3) subunits related by a 90
> deg. rotation (i.e. not a closed group). A 4-fold axis gives rise to
> multiple overlapping peaks on the chi=90 and chi=180 sections (so the peak
> heights wo
rotation system - they could be relating distant monomers..
On Sat, 22 May 2021 at 17:50, Ian Tickle wrote:
> Hi Eleanor
> On Sat, 22 May 2021 at 14:55, Eleanor Dodson <
> 176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:
>> And several stron
Yes - contacts or distang gives you a list of distances. PISA a list of h
bonds and salt bridges - all with associated sym ops.
But none produce a complete table - PISA output prob the best.
distang gives you this sort of information but i guess it is far too
R 125 NA R
Where did you find the tutorial files??
On Tue, 11 May 2021 at 10:24, Jon Cooper <
> Hello, just to double check, I assume that you input the correctly
> oriented and positioned structure of each domain from successive runs as a
Finding a solution will be very difficult then.
On Fri, 23 Apr 2021 at 21:11, Swati Gupta wrote:
> My data is moderate anisotropic also with a high Wilson b factor greater
> than 200
> On Sat, 24 Apr, 2021, 01:19 Eleanor Dodson,
>> If you were luc
If you were lucky the new crystal might have the same cell and
spacegroup as your model, but otherwiseThis is a case for molecular
My course of action using CCP4I2
Process data carefully and look for any warnings.
Align your new sequence with the model using clustalw
Edit the model
> On 07.04.21 11:46, Eleanor Dodson wrote:
> Well - I use COOT for this sort of task, and dont trust the automated
> my procedure is
> load COOT - probably after a refinement cycle
> set occupancy of ligand(s) to 0.00 (
Well - I use COOT for this sort of task, and dont trust the automated tools.
my procedure is
load COOT - probably after a refinement cycle
set occupancy of ligand(s) to 0.00 ( Measures - residue information -
Look at the environment critically . eg if an ARG or other bulky side
Agree with Herman except re using refined model as search model. This will
almost always return the answer you started from..
On Thu, 1 Apr 2021 at 13:49, Schreuder, Herman /DE <
> Dear Sam,
> The first thing that would come to my mind would be
Obviously something is wrong or missing but not enough info here to
Check data processing very carefully. Look at plots of Rmerge v batch - did
the crystal die at some point? At least in CCP4 you can restrict merging to
a range of batches..
Wilson plot shapely?
Spikes in the Second
Blind almost always mean something is there. But your resolution is low.
Scaling procedures st that resolution can cause misleading features to
Q1. How good is your Wilson plot? If you used the ccp4 data scaling etc it
will have given you plots and comments. If you send s log file that
Well - I am not sure whether this has anything to do with twin refinement
but resolution limits are often a bit iffy.
First the low resolution discrepancy. The Free R is generated to a
lower and higher resolution than any observation. The FreeR set is meant to
be complete for any possible index
a twin crystal is the one
> that looks single under the microscope and only intensity statistics reveal
> that the diffraction comes from more than one crystal.
> If a crystal looks multiple, i do not call it a twin. Am i being too
> meticulous on this?
> On 16 Mar 20
You usually detect twinning most reliably from the intensity statistics -
CCP4I2 and Xtriage report those..
On Tue, 16 Mar 2021 at 07:31, Marina Gárdonyi <
> Dear all,
> thanks to all who helped me solving the question. You sent me a lot of
Any twinning is due to overlapping diffraction patterns from two or more
different crystal fragments.
This means that the "intensity" measured is in fact the sum of two or more
different I(hkl) s eg in your case* I(hkl) obs* actually equals *I(h k l
) + sc (I -h -k l)* .
The diffraction can look
Look at Amon peak in map?
On Fri, 26 Feb 2021 at 10:40, Gregor Hagelüken
> To follow up: I forgot to mention that there is no Mg2+ in the condition.
> We have PEG4K, Sodium citrate, Ammonium sulfate.
> PD Dr. Gregor Hagelueken
> Institute of Structural
Well - you are a long way from a solution!
All those rotation angles are close to each other..
What is the cell?
How similar is the model to your structure?
Have you looked at the self rotation function?
On Thu, 25 Feb 2021 at 20:54, Muhammad Bashir Khan wrote:
> *Hello everyone;*
Well - that doesnt look too bad - it is hard to see in a screenshot but
presumably the N & C in the ring are correctly placed?
Why is there positive density over the Fe? Are there other similar
features elsewhere in the map which can be assigned to noise?
On Mon, 22 Feb 2021 at 15:27,
I have been following this discussion with interest, without having any
informed opinions to throw in..
(Except as the daughter of an Australian farmer I still see myxomatosis as
a blessing - my father said in his youth to make a living he spent 10months
of every year trying to control the rabbit
Well - your LLG etc looks good but those two solutions have symmetry
equivalent rotation angles so must be related by a translation vector.
SOLU 6DIM ENSE ense_1 EULER 269.0 80.4 177.3 FRAC 0.24 -0.22 -0.07
BFAC -1.51 #TFZ==6.5
SOLU 6DIM ENSE ense_1 EULER 89.0 80.4 177.3 FRAC
> John Innes Centre,
> NR4 7UH, UK.
> Tel: +44-(0)1603-450725
> Web: https://www.jic.ac.uk/people/david-lawson
> Email: david.law...@jic.ac.uk
> *From:* Eleanor Dodson
> *Sent:* 09 February 2021 13:15
> *To:* David
I took this up with pdbe but what with lock down and all I am not too sure
what the decision was ( or whether there was one) maybe you could start a
chat to the pdbe lot
Our code was d- 1292109592.
It was a mess - tony Wilkinson was depositing the data from the labs, I had
been doing refinement
I would look VERY carefully at your data processing. CCP4I2 report is a
good place to start.
The self rotation with the ring around the edge is hard to reconcile with
two molecules in the asymmetric unit.
Are the images clean or streaky? Do you have a photo of the crystal?
And by the way - you
I fell into the same trap this week. Apparently if in the first screen you
tick the box Crystal is twinned” the interface resets the input data to
FMEAN (or IMEAN if you have asked to use intensitirs) and you don’t need to
say TWIN .
Semi logical I guess but easy to miss. Eleanor
On Tue, 26 Jan
Well - I would start with a self rotation analysis. That non-cryst twofold
and three folds would suggest something with 3-2 symmetry. I vaguely
remember an insulin structure with the hexamer 3-fold in similar
And this paterson peak "one major off origin peak at 0.5 0.5 0.173" might
It is a long time since I had any practical concerns with this issue, but
some funding bodies are more flexible than others. Welcome gives project
grants then leaves it up to the recipient to hire and plan. And I guess the
big research institutes like the crick and lmb have similar systems. It is
Well - there are several possible reasons for that .
The least pleasing is that you have built the ligand in the wrong place,
but leaving that aside.
When you add something to your model the coordinates are rather approximate
and the B factors are usually set to some quite arbitrary value, so it
First - test other spacegroups - your solutions have lots of 60
degree angles - and the space group is hexagonal - there can be confusion
between cryst symmetry and homo-dimer symmetries.
If you go back to the data processing and read the pointless output
carefully for point group clues- Qs to
> best, matthias
> Dr. Matthias Barone
> AG Kuehne, Rational Drug Design
> Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)
> Robert-Rössle-Strasse 10
> 13125 Berlin
> Phone: +49 (0)30 94793-284
That polygon is not very useful I dont think. The statistics need to be
given separately for structures solved at given resolutions.
On Mon, 4 Jan 2021 at 14:43, Eleanor Dodson
> Well - you dont give the resolution of your data or the "wilson B" which
Well - you dont give the resolution of your data or the "wilson B" which
will be recorded in the data processing log.
If the resolution is 3A or less a) it is hard to refine a B value, and b)
it certainly should be high..
So more information is needed.
On Mon, 4 Jan 2021 at 14:39, Silvia
> *Von:* CCP4 bulletin board *Im Auftrag von *Eleanor
> *Gesendet:* Freitag, 11. Dezember 2020 15:37
> *An:* CCP4BB@JISCMAIL.AC.UK
> *Betreff:* Re: [ccp4bb] Problem in finding a MR solution
Well - C2 is a sub cell for P3 so that isnt surprising, but a cell
difference of 202 to 212 means it isnt isomorphous..
Rw Rf/ of 26/31 isnt bad for such low resolution data?
On Fri, 11 Dec 2020 at 12:01, Suraj Kumar mandal
> Dear Sir,
> Yes, we have checked handedness
Do all data sets have similar cell dimensions.
P3i can be indexed in a variety of ways, (h k l ) (k,h,-l) etc - refer to
documentation on reindexing..
All *P3i* and *R3*:
(h,k,l) *not* equivalent to (-h,-k,l) *or* (k,h,-l) or (-k,-h,-l) so we
need to check all 4 possibilities:
Only a hunch but this works:
ATOM 1036 OD1AASN A 172 -7.722 13.371 -18.195 0.50 5.12 O
ATOM 1037 OD1BASN A 172 -7.152 14.800 -15.791 0.50 7.63 O
And here you have:ATOM 2354 N ATHR A 279 138.241 168.068 154.050 0.50 27.65
ATOM 2355 CA ATHR A 279 136.909 167.684 153.607 0.50 28.45 C
Another idea - you dont mention resolution., but possibly the ligand is
very wobbly, and appropriate B values would range widely. Some refinement
defaults restrain the whole "residue" B factors quite tightly to a mean
value. There are ways to relax Bfactor restraints but you will have to read
Yes, as Dale says when the FreeR goes up after minor rebuilding you have
usually somehow picked up a different FreeR set..
This is almost certainly what causes this to happen - you say
*This results in R free slightly lower than R work.*
Small changes in a well refined structure dont change r
It is always hard to know when to stop tweaking a model.. We know from high
resolution studies that many sidechains at the solvent interface have
multiple conformations, and that as a result the water networks should also
have partial occupancies. But usually correcting these details does not
You dont say what resolution your data goes to - certainly REFMAC and I
guess PHENIX have restraints to prevent van der waal clashes.
If there is high resolution data then these restraints can be overridden to
some extent. Maybe set the occupancy of the PRO C=O to 0.0 and see where
Years ago with the help of a visiting student we tried to rationalise the
refmac documentation. Alas the student left, and my html skills are pretty
rudimentary but maybe it would help..
On Sun, 18 Oct 2020 at 19:10, Boaz Shaanan wrote:
> Hi Bernhard,
> Always trust Google. A most
Hmm - I have never seen anything like that - the monomer for ARG has no N+1
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
I will look for examples but in practice I try to include rather than
exclude data. (In fact follow the shelxd/e protocol slavishly allowing its
automatic selection of data cutoff)
When choosing a resolution cut off I think it is important to appreciate
that the best test for correctness is the
Sorry - go back to CCP4i
Calculate patterson ( diff - anom - native - whatever.
Click polt harker sections
That is meant to produce a postscript file but on my new Mac - it
On Sat, 10 Oct 2020 at 16:24, Mooers, Blaine H.M. (HSC) <
Well - I dont think one gets one;s own messages?
On Mon, 21 Sep 2020 at 10:07, Harry Powell - CCP4BB <
> Hi Folks
> Okay, you can stop replying to me now on this topic - I’ve had several
> replies from people on the BB telling me
Rezaul: You say
*But I only see the 2nd domain with exact same unit cell that I have solved
for 2nd domain's with same space group. *
I am afraid if that is so that you probably have only crystallised the 2nd
domain. Does that domain refine all right?
On Mon, 14 Sep 2020 at 09:02,
You don’t say quite how you are doing this. There is an option in the i2
pipeline to add waters using coot when the r factor falls below some
This is done using COOT.
One can debate whether it is a useful option or whether the user would be
better o open COOT and supervise the
h users’ responsibility to design correct restraints (it is
> not ideal, not because we do not trust users but because the knowledge is
> not easily transferable from one refinement to another).
> On 8 Sep 2020, at 20:51, Eleanor D
tetrahedral). If that is the case then you need
>> specific links or restraints. If my reading of your numbers is correct then
>> there could be some chemistry change of the surrounding residues.
>> If it is not structural Zn then it is likely that coordination is 6. But
not much help, but MR can work with twinned data ..
What's the sequence match between your models and your protein? And do you
expect them to form a dimer?
Presumably you found the d3:d3 dimer using MR? I would be a bit worried
that the twinning could mislead a dimer search - are the two
mbers correctly: none of your Zn
> > atoms is structural (4 coordinated tetrahedral). If that is the case
> then you
> > need specific links or restraints. If my reading of your numbers is
> > then there could be some chemistry change of the surrounding residues.
e in the dictionaries but the angles involve three
> different residues so these cannot be in the current dictionary. We could
> add the program that generates these restraints to CCP4 though.
> -Original Message-
> From: Eleanor Dodson
residues so these cannot be in the current dictionary. We could
> add the program that generates these restraints to CCP4 though.
> > -Original Message-
> > From: Eleanor Dodson
> > Sent: Tuesday, September 8, 2020 11:38
Robbie - could that be added to the distributed dictionaries? Zn binding is
common and at low resolution distance restraints are not enough..
On Tue, 8 Sep 2020 at 10:33, Robbie Joosten
> Hi Anna,
> Yes you can do this in Refmac by adding external restraints. If you have
Dear Users -
yes , I had shared my frustrations with Paul, mostly caused I must say
because COOT now worries (excessively I think) about atom clashes and
wouldn't let me drag an ARG or HIS or GLU into the obvious density till I
had deleted any rogue waters..
However there are real gains - Tandem
Not the only one Paul!!
On Fri, 4 Sep 2020 at 09:37, Schulz, Eike-Christian
> Dear Paul,
> I have been working with coot for over 10 years now with little reason to
> However, in spite of trying for a few months now, I am
Dear Silvia, I look at those stats in the log file and worry about your
data processing. There are some wild outliers in the measurements Unit
cell: (129.59, 129.59, 118.84, 90, 90, 120)
Space group: P 61 2 2
>From the log file: outliers
Miller Index : Intensity : Sigma : Bin Mean Intensity
Is the R factor for the best solution really > 40% - if so there must be
some major errors to correct.
On Fri, 31 Jul 2020 at 11:08, John R Helliwell
> Dear Rafal,
> The difference map you show in your attachment has an echo of the main
> structure sort of look. So, I suggest you
Wont coot do that?
On Wed, 29 Jul 2020 at 16:20, Schreuder, Herman /DE <
> Dear BB,
> I would like to do a real real-space-refinement of a protein against a
> cryo-EM map; not the mtz-based Refmac approach. A quick internet search
> produced a
Sometimes ghost like this mean there is a spacegroup error - absences can
be the result of the non-crystallographic translation and not be truly
indicitive of the spacegroup.
what is the possible spacegroup and what is the NC translation vector?
On Wed, 29 Jul 2020 at 14:13, Schreuder,
> The original reference for the H cell is the very first edition of Int.
> Hermann, C. (1935). Internationale Tabellen zur Bestimmung von
> Kristallstrukturen. Berlin: Gebrueder Borntraeger.
> -- Ian
> On Wed, 22 Ju
> On Wed, 22 Jul 2020 at 14:51, Nicholas Keep
>> ---- Forwarded Message
>> Subject: Re: [ccp4bb] Question about P3, H3 and R3 space groups
>> Date: Wed, 22 Jul 2020 14:41:27 +0100
>> From: Elea
But surely P3 symmetry ' cell ( a,a,c 90 90 120) with origin shifts
(⅓,⅔,0), +(⅔,⅓,0) can just be indexed as P3 with
cell (a/sqrt(3), a/sqrt(3), c, 90 90 120) ??
On Wed, 22 Jul 2020 at 14:32, Nicholas Keep
> I have an answer from Jeremy Cockcroft the author of the 'Birkbeck'
This does seem confusing!
Maybe the International tables have changed, but in my copy spacegroup 143
is labelled P3
Spacegroup 146 is equivalent to P3 with translations 1/3,2/3.2/3 and
2/3,1/3,1/3 is called rhombehedral
This can be indexed with. "a=b=c in the rhombehedral setting" and labelled
You can change the cell dimensions without spoiling the map fit too much,
but obviously you need to convert deposited orthogonal coordinates back to
fractional using the given SCALEi matrix, than re-orthogonalise with the
On Thu, 16 Jul 2020 at 13:01, Schreuder, Herman /DE
EU member and
> not yet (so Uppsala couldn't be formally involved) :-)
> Did Victor look into this too? I remember Gert doing it. And maybe Tom
> Best wishes,
> On Thu, 16 Jul 2020, Eleanor Dodson wrote:
Hmm - remember Gerard, the EU Validation initiative in the 1990s? We
analysed these effects, or at least Victor Lamsin did, and we applauded him.
On Thu, 16 Jul 2020 at 11:52, Clemens Vonrhein
> Hi Robbie,
> On Wed, Jul 15, 2020 at 07:23:15PM +, Robbie Joosten wrote:
True but who would claim it was
On Tue, 14 Jul 2020 at 21:22, Bernhard Rupp
> Hi Fellows,
> afaicrimps (as far as I can recall in my progressing senility) someone
> once wrote/stated/cursed somewhere that “Macromolecular refinement is not a
> small molecule structure determination
Well - I use standard software.
Use GESANT or some such program to fit Structure 2 A to Structure ! A only
- output wilh have all A B C but only A has been fitted//
Now fit Structure 2 B from fitted structure to Structur 1 B .
It will give you a PHI CHI Kappa needed to rotate B2 to B1
ow, users... Asking couple thousands people with combined
> expertise of a few thousands of "X-ray crystallography" years, should
> provide deeper insight into needs of community, than asking programmers
> On 2020-07-07 12:17 PM, Eleanor Dodson wro
> Just my 2 cents.
> On Tue, Jul 7, 2020 at 6:30 PM Oganesyan, Vaheh <
> vaheh.oganes...@astrazeneca.com> wrote:
>> … and how all these changes being justified?
>> *From:* CCP4 bulletin bo
on behalf of christianroth...@gmail.com> wrote:
> yes Eleanor is right. command line still works.[image: :-)]
> fft is also in 7.1 distribution.
> On Tue, Jul 7, 2020 at 3:43 PM Eleanor Dodson
> Oh Lau - how
Oh Lau - how I miss that list!
But if you just run fft online it is still distributed..wombat:Downloads
fft hklin mapout
LABIN FP= and so on..
On Tue, 7 Jul 2020 at 14:22, Christian Roth
> Hi Kelvin,
> well fft as single program is kind of not longer supported as
Is that twin law possible? Presumably the cell lengths for b and c are
close but you are swapping a 2fold axis along c for a 21 axis along b?
On Tue, 7 Jul 2020 at 05:36, Petr Kolenko wrote:
> Dear colleagues,
> I have a crystal with space group P21212 and merohedral twinning according
You can create a link in COOT..
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
*Please* dont throw good 1.8A data for the sake of statistics!
You should see more detail along certain directions
You will publish your structure providing honest details of the anisotropy
(I hope..) but it is the map quality that matters ..
On Sun, 21 Jun 2020 at 15:16, Matthew Snee <
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