Dear CCP4 community,
I am trying to rotate a map from one particular crystal form (spacegroup #19)
into another (#4). Ultimately I like to compare two maps superimposed.
I tried using the "Edit/Rotate Maps & Masks" and it's really close to doing it,
but it's not right. I computed NCS operators
There has been some doubt about the availability of 10.1 in 2008.
Users of SRS will be relieved to know that station 10.1 should be operating to
the end of 2008, when the SRS closes, and Tracy Turner (Associate Director
,SRD) has told me that PX users will be able to apply for time in AP50
Oh dear - this is tricky!
You could have a dimer in the asymmetric unit, or two monomers in the
asymm unit which generate dimers using the crystallographic 2 folds.
Things worth checking -
What does the self rotation show? Is there a clear 2 fold axis which is
different from the crystallograph
Hi Demetres,
not sure if this is going to be usefull, but here I go.
Your native has a twin law that and your cell is pseudo C222. The
mutant is not. pseudo merohedral twinning is not handled well by the
twin server you derscribe as it relies on lookup tables.
There is no obvious 'perfect' rel
According to the error message your offending atom has a type:
chemical=FPAF
scatter.lib assigns scattering factors based on chemical type, and there
are ones for "F" and "F-1" but of course not "FPAF" - this would likely
be the source of your problem. The quick fix is to make your own copy
o
Dear Eleanor,
Yes the native is a dimer and we did the search using the dimer as a
model but we had similar results (i.e. all programs find one molecule).
The graphs from TRUNCATE show rather "normal" and I am attaching a gif
file with the plot for the cumulative intensity.
As for pseudo-tra
You dont say whether the molecules in the native cell form a dimer - if
so I would search with that (you may need to turn off the packing search)
Or whether there is a pseudo translation vector in the mutant form..
Or what the data analysis graphs from TRUNCATE show - are they "normal"?
Eleano
Dear all,
I am refining a structure in which there is an fluorine atom in the
inhibtor. When I go on the energy minimization in CNS, an unusual error
happened to this atom:
Program version= 1.1 File version= 1.1
CONNECt: selected atoms form 9 covalently disconnected set(s)
list of isolated
Some answers:
Re FreeR increasing?
1) Have you been careful to keep the same FreeR set for the REFMAC and
CNS refinements?
I suspect not and that explains why your first FreeR is unrealistically
low, and then increases to a more realistic value.
If you use the GUI and select "Create mtz file" from
Dear all,
we have encountered a problem in solving one mutant structure. The
mutant protein crystallizes in the same space group as the native (C2)
but the unit cell dimensions are different. These for the native
structure are 101.2 33.1 73.4 90 90.3 90 and for the mutant 160.4 32.3
107.0 90
Dear All:
I am refining a structure with TLS parameters in REFMAC5.
When I run the Procheck, some warning appear like below:
--- generate density ---
WARNING: Determinant(U) =< 0 : -0.000475003297
for atom: C , res: 18, CHAIN: 1
U: 0.08410 0.31220 0.17130
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