EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot097

Report generated Sep 16, 2002; 10:21:13

Unit cell

7988 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)8.8337 +/- 0.0002
b (Angstrom)15.6054 +/- 0.0004
c (Angstrom)19.0973 +/- 0.0007
alpha (°) 90.000
beta (°)102.4472 +/- 0.0009
gamma (°) 90.000
Volume (A**3)2570.75 +/- 0.13
Mosaicity (°)0.343 +/- 0.002

Data collection


Total number of images collected131
Total exposure time83.8 minutes
Data collection exposure time82.4 minutes
Data collection wall-clock time99.5 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f123246.0° phi2.000°40 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   8
Overload or incomplete profile 354
Sigma cutoff  71
High resolution limit  22

Final Data Set

Scale factor10.00
Number of 'full' reflections  2551
Number of 'partial' reflections 26718
Total number of integrated reflections 22297
Total number of unique reflections  6077
Data completeness  99.5%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   13.7
Average Sigma(I)    1.2
Overall R-merge (linear)  0.083

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/