EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot029

Report generated Mar 08, 2002; 07:36:30

Unit cell

13854 reflections with 2.91<theta<25.35 (resolution between 7.00A and 0.83A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)9.3378 +/- 0.0002
b (Angstrom)16.1973 +/- 0.0005
c (Angstrom)34.0104 +/- 0.0012
alpha () 90.000
beta () 90.000
gamma () 90.000
Volume (A**3)5144.0 +/- 0.3
Mosaicity ()0.406 +/- 0.002

Data collection


Total number of images collected235
Total exposure time233.2 minutes
Data collection exposure time227.8 minutes
Data collection wall-clock time295.5 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance45.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f182182.0 phi1.00060 secondsYes
data collections02f45 45.0 omega1.00060 secondsYes
Phi/Chii01f - i08f840 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  16
Overload or incomplete profile 452
Sigma cutoff  30
High resolution limit   3

Final Data Set

Scale factor10.00
Number of 'full' reflections  3450
Number of 'partial' reflections 32390
Total number of integrated reflections 21182
Total number of unique reflections  5270
Data completeness  99.6%
Resolution range7.00-0.83 A
Theta range2.91-25.35
Average Intensity    6.8
Average Sigma(I)    1.2
Overall R-merge (linear)  0.191

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/