EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot120

Report generated Aug 13, 2001; 14:09:09

Unit cell

6499 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)10.9732 +/- 0.0003
b (Angstrom)12.7636 +/- 0.0003
c (Angstrom)20.7212 +/- 0.0008
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)2902.16 +/- 0.15
Mosaicity (°)0.281 +/- 0.002

Data collection


Total number of images collected143
Total exposure time93.3 minutes
Data collection exposure time89.1 minutes
Data collection wall-clock time109.1 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 80mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° phi1.000°25 secondsNo
data collections01f91182.0° phi2.000°40 secondsYes
data collections02f21 42.0° omega2.000°40 secondsYes
data collections03f21 42.0° omega2.000°40 secondsYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test  82
Overload or incomplete profile 440
Sigma cutoff  40
High resolution limit 117

Final Data Set

Scale factor10.00
Number of 'full' reflections 22298
Number of 'partial' reflections 12845
Total number of integrated reflections 27522
Total number of unique reflections  3719
Data completeness  99.5%
Resolution range20.00-0.77 A
Theta range1.02°-27.48°
Average Intensity    8.4
Average Sigma(I)    0.8
Overall R-merge (linear)  0.092

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/