EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot007

Report generated Jan 23, 2002; 11:02:07

Unit cell

12049 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)13.2385 +/- 0.0004
b (Angstrom)16.9228 +/- 0.0005
c (Angstrom)15.0678 +/- 0.0004
alpha (°) 90.000
beta (°)99.9444 +/- 0.0017
gamma (°) 90.000
Volume (A**3)3324.96 +/- 0.17
Mosaicity (°)0.471 +/- 0.002

Data collection


Total number of images collected139
Total exposure time32.4 minutes
Data collection exposure time31.0 minutes
Data collection wall-clock time45.5 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f131262.0° phi2.000°14 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 639
Sigma cutoff   5
High resolution limit   7

Final Data Set

Scale factor10.00
Number of 'full' reflections  2960
Number of 'partial' reflections 29306
Total number of integrated reflections 22543
Total number of unique reflections  7726
Data completeness  98.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   18.9
Average Sigma(I)    2.0
Overall R-merge (linear)  0.078

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/