Hi Michael,
I believe you are looking at the anisotropic B factor. 8 A2 is very low,
you are all good.
The Wilson B is given by Truncate if I'm not mistaking.
Best regards
Vincent
Le 04/11/2019 à 00:18, Michael Jarva a écrit :
Hi CCP4BB,
I have some unusual crystal diffraction data I'd like to get your
input on.
Almost a year ago I shot some small rods sticking out of a loop, so
basically no liquid around them - using the microfocus MX2 beamline at
the australian synchrotron, collected on an EIGER 16M detector.
The crystals diffracted weakly and was seemingly not viable at first
glance because of high Rmerge/Rpims. See the aimless summary at the
bottom of this post. This seemed to stem from a low spot intensity at
low resolutions (I/sd(I)=4.6), but since the CC1/2 was fine I went
with it anyway.
Here I also noted an unusually low Mosaicity, 0.05, and Wilson
B-factors, 8.02 Å^2.
Density maps looked great and the build refined easily enough (R/Rfree
0.1939/0.2259) with a mean B-factor of 19.85, which according to
phenix is lower than any other structure deposited in that resolution
bin. Furthermore, the molprobity score is 0.83, and overall real-space
correlation CC is 0.855.
So my question is, can I feel comfortable depositing this?
best regards
Michael
Chosen Solution: space group P 1 21 1
Unit cell: 44.93 41.90 45.83 90.00 115.57 90.00
Number of batches in file: 1659
The data do not appear to be twinned, from the L-test
Overall InnerShell OuterShell
Low resolution limit 41.34 41.34 2.49
High resolution limit 2.40 8.98 2.40
Rmerge (within I+/I-) 0.231 0.084 0.782
Rmerge (all I+ and I-) 0.266 0.099 0.983
Rmeas (within I+/I-) 0.323 0.118 1.091
Rmeas (all I+ & I-) 0.317 0.118 1.167
Rpim (within I+/I-) 0.225 0.084 0.759
Rpim (all I+ & I-) 0.171 0.063 0.623
Rmerge in top intensity bin 0.079 - -
Total number of observations 19901 362 2067
Total number unique 6054 126 611
Mean((I)/sd(I)) 2.7 4.6 1.0
Mn(I) half-set correlation CC(1/2) 0.958 0.991 0.570
Completeness 98.6 98.2 97.3
Multiplicity 3.3 2.9 3.4
Mean(Chi^2) 0.48 0.33 0.50
Anomalous completeness 81.7 92.2 75.1
Anomalous multiplicity 1.5 1.8 1.9
DelAnom correlation between half-sets -0.003 0.041 0.045
Mid-Slope of Anom Normal Probability 0.704 - -
The anomalous signal appears to be weak so anomalous flag was left OFF
Estimates of resolution limits: overall
from half-dataset correlation CC(1/2) > 0.30: limit = 2.40A == maximum
resolution
from Mn(I/sd) > 1.50: limit = 2.67A
from Mn(I/sd) > 2.00: limit = 2.87A
Estimates of resolution limits in reciprocal lattice directions:
Along 0.96 a* - 0.28 c*
from half-dataset correlation CC(1/2) > 0.30: limit = 2.40A == maximum
resolution
from Mn(I/sd) > 1.50: limit = 2.40A == maximum resolution
Along k axis
from half-dataset correlation CC(1/2) > 0.30: limit = 2.40A == maximum
resolution
from Mn(I/sd) > 1.50: limit = 2.86A
Along -0.17 a* + 0.99 c*
from half-dataset correlation CC(1/2) > 0.30: limit = 2.40A == maximum
resolution
from Mn(I/sd) > 1.50: limit = 2.98A
Anisotropic deltaB (i.e. range of principal components), A^2: 8.62
Average unit cell: 44.93 41.90 45.83 90.00 115.57 90.00
Space group: P 1 21 1
Average mosaicity: 0.05
Minimum and maximum SD correction factors: Fulls 1.27 1.28 Partials
0.00 0.00
Michael Jarva, PhD
ACRF Chemical Biology Division
The Walter and Eliza Hall Institute of Medical Research
1G Royal Parade
Parkville Victoria 3052
Australia
Phone: +61 3 9345 2493 <tel:+61%203%209345%202493>
Email: [email protected] | Web: http://www.wehi.edu.au/
The ACRF Chemical Biology Division is supported by the
Australian Cancer Research Foundation
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the addressee.
You must not disclose, forward, print or use it without the permission
of the sender.
The Walter and Eliza Hall Institute acknowledges the Wurundjeri people
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located and
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Vincent Chaptal, PhD
MMSB -UMR5086
Drug Resistance and Membrane Proteins Laboratory
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