EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src883

Report generated Oct 16, 2001; 16:53:22

Unit cell

5260 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)8.8240 +/- 0.0005
b (Angstrom)8.8434 +/- 0.0005
c (Angstrom)9.1388 +/- 0.0006
alpha (°)94.442 +/- 0.002
beta (°)100.154 +/- 0.003
gamma (°)94.770 +/- 0.003
Volume (A**3)696.45 +/- 0.07
Mosaicity (°)0.528 +/- 0.004

Data collection


Total number of images collected236
Total exposure time236.8 minutes
Data collection exposure time228.8 minutes
Data collection wall-clock time255.6 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f183183.0° phi1.000°60 secondsYes
data collections02f45 45.0° omega1.000°60 secondsYes
Phi/Chii01f - i08f860 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   7
Overload or incomplete profile 128
Sigma cutoff   7
High resolution limit   9

Final Data Set

Scale factor10.00
Number of 'full' reflections   942
Number of 'partial' reflections  8361
Total number of integrated reflections  4576
Total number of unique reflections  2621
Data completeness  96.0%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   16.7
Average Sigma(I)    2.5
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/