EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src899

Report generated Oct 17, 2001; 13:47:11

Unit cell

20974 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)12.7896 +/- 0.0002
b (Angstrom)16.8418 +/- 0.0003
c (Angstrom)19.3694 +/- 0.0003
alpha (°) 90.000
beta (°)91.5535 +/- 0.0010
gamma (°) 90.000
Volume (A**3)4170.63 +/- 0.12
Mosaicity (°)0.3630 +/- 0.0010

Data collection


Total number of images collected222
Total exposure time37.8 minutes
Data collection exposure time36.4 minutes
Data collection wall-clock time61.7 minutes

Experimental Conditions

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


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181181.0° phi1.000°10 secondsYes
data collections02f33 33.0° omega1.000°10 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   2
Overload or incomplete profile 589
Sigma cutoff  45
High resolution limit   1

Final Data Set

Scale factor10.00
Number of 'full' reflections 12750
Number of 'partial' reflections 28901
Total number of integrated reflections 25304
Total number of unique reflections  8416
Data completeness  98.9%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   21.4
Average Sigma(I)    1.9
Overall R-merge (linear)  0.068

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/