EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src993

Report generated Dec 20, 2001; 18:34:49

Unit cell

21077 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)9.9881 +/- 0.0013
b (Angstrom)10.8183 +/- 0.0014
c (Angstrom)10.9540 +/- 0.0018
alpha (°)96.541 +/- 0.008
beta (°)91.269 +/- 0.007
gamma (°)99.439 +/- 0.007
Volume (A**3)1159.0 +/- 0.3
Mosaicity (°)2.083 +/- 0.010

Data collection


Total number of images collected207
Total exposure time169.9 minutes
Data collection exposure time166.5 minutes
Data collection wall-clock time193.4 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°50 secondsYes
data collections02f18 36.0° omega2.000°50 secondsYes
Phi/Chii01f - i08f825 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test 645
Overload or incomplete profile 607
Sigma cutoff 122
High resolution limit 325

Final Data Set

Scale factor10.00
Number of 'full' reflections   311
Number of 'partial' reflections 44178
Total number of integrated reflections 12378
Total number of unique reflections  4872
Data completeness  93.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    7.0
Average Sigma(I)    2.3
Overall R-merge (linear)  0.203

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/