EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src017

Report generated Jan 30, 2002; 09:41:42

Unit cell

1741 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)5.9280 +/- 0.0005
b (Angstrom)8.1183 +/- 0.0007
c (Angstrom)9.0398 +/- 0.0007
alpha (°)67.000 +/- 0.007
beta (°)90.009 +/- 0.005
gamma (°)90.017 +/- 0.003
Volume (A**3)400.46 +/- 0.06
Mosaicity (°)0.514 +/- 0.007

Data collection


Total number of images collected116
Total exposure time57.1 minutes
Data collection exposure time54.4 minutes
Data collection wall-clock time70.4 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 70mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f97291.0° phi3.000°30 secondsYes
data collections02f11 33.0° omega3.000°30 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile  76
High resolution limit  18

Final Data Set

Scale factor10.00
Number of 'full' reflections  1182
Number of 'partial' reflections  4662
Total number of integrated reflections  4347
Total number of unique reflections  1727
Data completeness  94.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   23.6
Average Sigma(I)    2.2
Overall R-merge (linear)  0.076

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/