EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src514

Report generated Sep 09, 2002; 13:53:46

Unit cell

38049 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)10.6029 +/- 0.0012
b (Angstrom)11.3311 +/- 0.0013
c (Angstrom)19.447 +/- 0.003
alpha (°)86.131 +/- 0.005
beta (°)81.455 +/- 0.005
gamma (°)68.074 +/- 0.011
Volume (A**3)2143.2 +/- 0.5
Mosaicity (°)3.285 +/- 0.008

Data collection


Total number of images collected224
Total exposure time38.1 minutes
Data collection exposure time36.8 minutes
Data collection wall-clock time65.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°10 secondsYes
data collections02f18 36.0° omega2.000°10 secondsYes
data collections03f17 34.0° omega2.000°10 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test1812
Overload or incomplete profile2040
Sigma cutoff 323
High resolution limit 141

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 69060
Total number of integrated reflections 12820
Total number of unique reflections  5965
Data completeness  60.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   17.7
Average Sigma(I)    3.0
Overall R-merge (linear)  0.081

Crystal Information

Collection Temperature   120 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction

Max Transmission Factor
Min Transmission Factor

N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV. The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/