EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src512

Report generated Sep 05, 2002; 13:08:16

Unit cell

44693 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)10.7856 +/- 0.0010
b (Angstrom)18.4651 +/- 0.0015
c (Angstrom)19.079 +/- 0.002
alpha (°)68.704 +/- 0.004
beta (°)81.680 +/- 0.005
gamma (°)82.338 +/- 0.006
Volume (A**3)3489.5 +/- 0.6
Mosaicity (°)1.755 +/- 0.007

Data collection


Total number of images collected224
Total exposure time74.8 minutes
Data collection exposure time72.8 minutes
Data collection wall-clock time105.0 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°20 secondsYes
data collections02f19 38.0° omega2.000°20 secondsYes
data collections03f16 32.0° omega2.000°20 secondsYes
Phi/Chii01f - i08f815 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test6770
Overload or incomplete profile1356
Sigma cutoff 309
Low resolution limit   8
High resolution limit 127

Final Data Set

Scale factor10.00
Number of 'full' reflections   414
Number of 'partial' reflections105745
Total number of integrated reflections 33742
Total number of unique reflections 12172
Data completeness  75.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    2.5
Average Sigma(I)    1.3
Overall R-merge (linear)  0.190

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/