EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot039b

Report generated Apr 17, 2002; 14:24:11

Unit cell

12215 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)8.6082 +/- 0.0004
b (Angstrom)15.2116 +/- 0.0006
c (Angstrom)15.2575 +/- 0.0008
alpha ()67.7858 +/- 0.0016
beta ()84.4753 +/- 0.0014
gamma ()73.887 +/- 0.003
Volume (A**3)1776.85 +/- 0.15
Mosaicity ()0.567 +/- 0.004

Data collection


Total number of images collected207
Total exposure time69.1 minutes
Data collection exposure time67.1 minutes
Data collection wall-clock time95.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0 phi2.00020 secondsYes
data collections02f18 36.0 omega2.00020 secondsYes
Phi/Chii01f - i08f815 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  64
Overload or incomplete profile 396
Sigma cutoff  86
High resolution limit  45

Final Data Set

Scale factor10.00
Number of 'full' reflections  4279
Number of 'partial' reflections 31705
Total number of integrated reflections 23963
Total number of unique reflections  7880
Data completeness  96.7%
Resolution range7.00-0.77 A
Theta range2.91-27.48
Average Intensity    5.3
Average Sigma(I)    1.0
Overall R-merge (linear)  0.127

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/