EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src946

Report generated Jan 07, 2002; 15:39:38

Unit cell

10029 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)15.3839 +/- 0.0004
b (Angstrom)8.0685 +/- 0.0002
c (Angstrom)24.1935 +/- 0.0009
alpha (°) 90.000
beta (°)105.8769 +/- 0.0011
gamma (°) 90.000
Volume (A**3)2888.46 +/- 0.15
Mosaicity (°)0.428 +/- 0.003

Data collection


Total number of images collected130
Total exposure time83.1 minutes
Data collection exposure time81.8 minutes
Data collection wall-clock time99.2 minutes

Experimental Conditions

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


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f105210.0° phi2.000°40 secondsYes
data collections02f17 34.0° omega2.000°40 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   5
Overload or incomplete profile 419
Sigma cutoff  44
High resolution limit  47

Final Data Set

Scale factor10.00
Number of 'full' reflections  5170
Number of 'partial' reflections 28311
Total number of integrated reflections 24173
Total number of unique reflections  6971
Data completeness  98.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   14.0
Average Sigma(I)    1.6
Overall R-merge (linear)  0.091

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/