EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot043

Report generated Apr 30, 2002; 08:28:38

Unit cell

8376 reflections with 1.02°<theta<26.02° (resolution between 20.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)13.4082 +/- 0.0008
b (Angstrom)15.8474 +/- 0.0010
c (Angstrom)17.0228 +/- 0.0015
alpha (°)73.042 +/- 0.008
beta (°)74.733 +/- 0.004
gamma (°)68.046 +/- 0.003
Volume (A**3)3160.0 +/- 0.4
Mosaicity (°)0.542 +/- 0.006

Data collection


Total number of images collected211
Total exposure time11.5 hours
Data collection exposure time11.2 hours
Data collection wall-clock time11.7 hours

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° phi1.000°100 seconds45.00 mmNo
data collections01f181362.0° phi2.000°200 seconds40.00 mmYes
data collections02f20 40.0° omega2.000°200 seconds40.00 mmYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test6629
Overload or incomplete profile 222
Sigma cutoff 117
High resolution limit 212

Final Data Set

Scale factor10.00
Number of 'full' reflections  5133
Number of 'partial' reflections 38669
Total number of integrated reflections 24504
Total number of unique reflections  9698
Data completeness  78.3%
Resolution range20.00-0.81 A
Theta range1.02°-26.02°
Average Intensity    1.1
Average Sigma(I)    0.7
Overall R-merge (linear)  0.270

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/