EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src207

Report generated Apr 17, 2002; 12:29:45

Unit cell

5841 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)5.7881 +/- 0.0002
b (Angstrom)17.4989 +/- 0.0009
c (Angstrom)19.4627 +/- 0.0013
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)1971.29 +/- 0.18
Mosaicity (°)0.449 +/- 0.004

Data collection


Total number of images collected100
Total exposure time78.1 minutes
Data collection exposure time74.5 minutes
Data collection wall-clock time87.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationj01f10 10.0° phi1.000°20 seconds45.00 mmNo
data collections01f89178.0° phi2.000°50 seconds30.00 mmYes
Phi/Chii01f - i01f115 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  15
Overload or incomplete profile 209
Sigma cutoff  57

Final Data Set

Scale factor10.00
Number of 'full' reflections  1608
Number of 'partial' reflections 15797
Total number of integrated reflections 12404
Total number of unique reflections  2640
Data completeness  99.5%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity    6.6
Average Sigma(I)    0.9
Overall R-merge (linear)  0.141

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/