EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src570

Report generated Sep 17, 2002; 11:53:05

Unit cell

8415 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)10.4722 +/- 0.0002
b (Angstrom)11.7862 +/- 0.0003
c (Angstrom)15.0358 +/- 0.0005
alpha (°) 90.000
beta (°)100.5269 +/- 0.0009
gamma (°) 90.000
Volume (A**3)1824.60 +/- 0.08
Mosaicity (°)0.366 +/- 0.002

Data collection


Total number of images collected177
Total exposure time35.8 minutes
Data collection exposure time34.4 minutes
Data collection wall-clock time58.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f114228.0° phi2.000°12 secondsYes
data collections02f55110.0° omega2.000°12 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 401
Sigma cutoff  61
High resolution limit   1

Final Data Set

Scale factor10.00
Number of 'full' reflections  7708
Number of 'partial' reflections 21758
Total number of integrated reflections 22027
Total number of unique reflections  4390
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   14.6
Average Sigma(I)    1.0
Overall R-merge (linear)  0.089

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/