EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0236

Report generated Apr 30, 2003; 11:06:22

Unit cell

13568 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)10.5545 +/- 0.0002
b (Angstrom)10.8953 +/- 0.0002
c (Angstrom)10.9393 +/- 0.0003
alpha (°)73.6723 +/- 0.0008
beta (°)78.4283 +/- 0.0008
gamma (°)73.1085 +/- 0.0009
Volume (A**3)1145.42 +/- 0.04
Mosaicity (°)0.475 +/- 0.002

Data collection


Total number of images collected302
Total exposure time82.1 minutes
Data collection exposure time79.4 minutes
Data collection wall-clock time103.4 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance32.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°16 secondsYes
data collections02f16 32.0° omega2.000°16 secondsYes
data collections03f16 32.0° omega2.000°16 secondsYes
data collections04f56112.0° omega2.000°16 secondsYes
data collections05f25 50.0° omega2.000°16 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   3
Overload or incomplete profile 415
Sigma cutoff  27
High resolution limit 109

Final Data Set

Scale factor10.00
Number of 'full' reflections  7512
Number of 'partial' reflections 24241
Total number of integrated reflections 21810
Total number of unique reflections  5197
Data completeness  99.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   43.7
Average Sigma(I)    2.2
Overall R-merge (linear)  0.071

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/