EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01esp301

Report generated Sep 26, 2001; 08:46:12

Unit cell

16617 reflections with 1.02°<theta<27.48° (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)10.9877 +/- 0.0007
b (Angstrom)11.9703 +/- 0.0008
c (Angstrom)22.4663 +/- 0.0018
alpha (°)90.009 +/- 0.003
beta (°)89.990 +/- 0.003
gamma (°)89.995 +/- 0.002
Volume (A**3)2954.9 +/- 0.4
Mosaicity (°)0.577 +/- 0.005

Data collection


Total number of images collected301
Total exposure time491.9 minutes
Data collection exposure time486.1 minutes
Data collection wall-clock time526.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° phi1.000°35 seconds30.00 mmNo
data collections01f259259.0° phi1.000°100 seconds40.00 mmYes
data collections02f32 32.0° omega1.000°100 seconds40.00 mmYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test4590
Overload or incomplete profile 388
Sigma cutoff  63
High resolution limit   4

Final Data Set

Scale factor10.00
Number of 'full' reflections  1849
Number of 'partial' reflections 39141
Total number of integrated reflections 17202
Total number of unique reflections  9886
Data completeness  72.8%
Resolution range20.00-0.77 A
Theta range1.02°-27.48°
Average Intensity    2.4
Average Sigma(I)    1.5
Overall R-merge (linear)  0.146

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/