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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: [log in to unmask] | Web: http://www.wehi.edu.au/ > > The ACRF Chemical Biology Division is supported by the > > Australian Cancer Research Foundation > > > _______________________________________________ > > The information in this email is confidential and intended solely for > 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 > of the Kulin > Nation as the traditional owners of the land where our campuses are > located and > the continuing connection to country and community. > _______________________________________________ > > > ------------------------------------------------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > -- Vincent Chaptal, PhD MMSB -UMR5086 Drug Resistance and Membrane Proteins Laboratory 7 passage du Vercors 69007 LYON FRANCE +33 4 37 65 29 01 http://mmsb.cnrs.fr/en/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1