xia2 processing report

Merging statistics

Space group: P 21 21 21 (No. 19)
Unit cell: (77.5702, 90.729, 146.316, 90, 90, 90)

Overall

SAD
Wavelength (Å) 0.9795
Resolution range (Å) 146.32 - 2.47 (2.51 - 2.47)
Completeness (%) 100.00 (99.84)
Multiplicity 13.02 (13.36)
CC-half 0.9968 (0.6176)
I/sigma 15.98 (2.48)
Rmerge(I) 0.0978 (0.8932)
Anomalous completeness (%) 99.98 (99.77)
Anomalous multiplicity 6.88 (6.95)

References

xia2 output files

Reflection data files

Log files

mx15916v55_x7523H8X72_SAD_truncate.log original html
Xtriage.log original
mx15916v55_x7523H8X72_SAD_SWEEP1_REFINE.log original html
mx15916v55_x7523H8X72_aimless.log original html
mx15916v55_x7523H8X72_SAD_SWEEP1_INDEX.log original html
mx15916v55_x7523H8X72_SAD_SWEEP1_LATTICE.log original
mx15916v55_x7523H8X72_pointless.log original html
mx15916v55_x7523H8X72_SAD_SWEEP1_INTEGRATE.log original html

Detailed statistics for dataset SAD

Overall

Overall Low resolution High resolution
Resolution (Å) 146.32 - 2.47 146.57 - 6.71 2.51 - 2.47
Observations 492825 24917 24841
Unique reflections 37840 2081 1859
Multiplicity 13.0 12.0 13.4
Completeness 100.00% 100.00% 99.84%
Mean I/sigma(I) 16.0 52.6 2.5
Rmerge 0.098 0.032 0.893
Rmeas 0.102 0.034 0.928
Rpim 0.028 0.010 0.251
CC1/2 0.997 0.996 0.618

Resolution shells

Resolution (Å) N(obs) N(unique) Multiplicity Completeness Mean(I) Mean(I/sigma) Rmerge Rmeas Rpim CC1/2 CCano
146.57 - 6.71 24917 2081 11.97 100.00 280.7 52.6 0.032 0.034 0.010 0.996* -0.023
6.71 - 5.32 24503 1956 12.53 100.00 73.7 31.7 0.057 0.060 0.017 0.999* -0.096
5.32 - 4.65 24607 1924 12.79 100.00 101.1 37.0 0.054 0.056 0.015 0.999* -0.041
4.65 - 4.22 25337 1920 13.20 100.00 101.7 36.8 0.058 0.060 0.016 0.999* -0.104
4.22 - 3.92 24540 1887 13.00 100.00 78.6 31.0 0.070 0.073 0.020 0.999* -0.119
3.92 - 3.69 24856 1899 13.09 100.00 55.9 24.7 0.093 0.097 0.027 0.998* -0.042
3.69 - 3.51 24141 1873 12.89 100.00 43.5 20.0 0.113 0.118 0.033 0.997* -0.040
3.51 - 3.35 25492 1902 13.40 100.00 30.4 16.1 0.152 0.158 0.043 0.995* -0.026
3.35 - 3.22 25460 1872 13.60 100.00 20.8 12.2 0.201 0.209 0.056 0.992* -0.009
3.22 - 3.11 23488 1876 12.52 100.00 14.0 8.9 0.264 0.275 0.077 0.985* 0.026
3.11 - 3.02 24701 1873 13.19 100.00 10.9 7.6 0.323 0.335 0.091 0.977* -0.025
3.02 - 2.93 25336 1880 13.48 100.00 8.6 6.3 0.389 0.404 0.109 0.969* -0.016
2.93 - 2.85 23131 1857 12.46 100.00 7.0 5.2 0.449 0.468 0.131 0.945* 0.002
2.85 - 2.78 24610 1876 13.12 100.00 6.0 4.6 0.513 0.533 0.145 0.941* -0.017
2.78 - 2.72 24994 1882 13.28 100.00 4.8 3.9 0.612 0.636 0.173 0.904* -0.009
2.72 - 2.66 24602 1823 13.50 100.00 4.0 3.4 0.707 0.734 0.198 0.847* 0.009
2.66 - 2.61 25617 1886 13.58 100.00 3.7 3.1 0.757 0.786 0.211 0.802* 0.007
2.61 - 2.56 23965 1868 12.83 100.00 3.3 2.7 0.817 0.850 0.235 0.671* -0.015
2.56 - 2.51 23687 1846 12.83 100.00 3.0 2.5 0.863 0.898 0.249 0.591* 0.039
2.51 - 2.47 24841 1859 13.36 99.84 3.0 2.5 0.893 0.928 0.251 0.618* -0.015
*significant at p=0.01

Xtriage

9 checks passed

Zwart, P. H., Grosse-Kunstleve, R. W. & Adams, P. D. (2005). CCP4 Newsl. 43, contribution 7.

Analysis plots

Analysis by resolution

Analysis by batch

Miscellaneous