I am just morbidly curious what program(s) deliver/mutilate/divine these
cell constants in recent cif files:
data_r4c69sf
#
_audit.revision_id 1_0
_audit.creation_date ?
_audit.update_record 'Initial release'
#
_cell.entry_id 4c69
_cell.length_a 100.152000427
_c
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Hi Bernhard,
A look at the methods section might give you a clue. Neither XDS nor
XSCALE create mmCIF - files (you are talking about mmCIF, not CIF -
subtle, but annoying difference), so that the choice is limited. I
guess some programmer (rather tha
I took a look at both the PDB and CIF headers for the coordinates
for 4C69 and they have normal looking numbers with three digits
following the decimal point. According to the coordinate file
header this entry was processed by PDBE. It would be interesting
to hear from the PDBE staff if the stru
Error estimates for the unit cell dimensions in macromolecular
crystallography belong to atypical category of uncertainty estimates.
Random error contribution in most cases is below 0.001A, so it can be
neglected. Wavelength calibration error can be also made very small;
however, I do not know how
Dear Zbyszek,
when you optimise a set of parameters against a set of data, I guess you
can also provide their errors. If I understand correctly, this comes
with least-squares-routines. I only pointed out that cell errors are
listed in the XDS output (provided you refine them, of course). I am
sure
The least-square procedure for unit cell parameter refinement provides very
precise estimates of uncertainty. Why they are so precise? Because we use many
thousands of unmerged reflections to determine the precision 1 to 6 parameters
(unit cell parameters). However, although error propagation th
Shouldn't the cell dimensions be identical in the coordinate
file and in the structure factor file? In this case they
are not.
Frances
=
Bernstein + Sons
* * Information Systems Consultants
l Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of
Zbyszek Otwinowski
Sent: Dienstag, 22. Juli 2014 23:49
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Protein Crystallography challenges Standard Model
precision
The least-square procedure for unit cell parameter
BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] Protein Crystallography challenges Standard Model
precision
The least-square procedure for unit cell parameter refinement provides very
precise estimates of uncertainty. Why they are so precise? Because we use
many thousands of unmerged reflections to deter
Where is it written that compactness of representation and
accuracy/precision are the same thing? Is 1/3 more or less precise than
0.333 ?
If mmCIF were a binary floating-point format file, there would be more
"decimal places" in the precision of the stored value for the unit cell,
despite
: [ccp4bb] Protein Crystallography challenges Standard Model
precision
Where is it written that compactness of representation and
accuracy/precision are the same thing? Is 1/3 more or less precise than
0.333 ?
If mmCIF were a binary floating-point format file, there would be more
"decimal p
AC.UK>
Subject: Re: [ccp4bb] Protein Crystallography challenges Standard Model
precision
Where is it written that compactness of representation and
accuracy/precision are the same thing? Is 1/3 more or less precise than
0.333 ?
If mmCIF were a binary floating-point format file, there would b
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Hi James,
I would say that 0.333 (in a scientific context) implies that I am
confident about this number up to the third decimal point, i.e. 0.3325
<= x <= 0.3334. This gives you an idea of the precision. 1/3 is not a
scientific format, but a mathemat
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