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: jarv...@wehi.edu.au | 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
