EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src141

Report generated Mar 22, 2002; 12:21:41

Unit cell

31578 reflections with 2.91°<theta<26.37° (resolution between 7.00A and 0.80A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)13.0097 +/- 0.0011
b (Angstrom)13.2761 +/- 0.0011
c (Angstrom)19.380 +/- 0.002
alpha (°) 90.000
beta (°)91.600 +/- 0.003
gamma (°) 90.000
Volume (A**3)3346.0 +/- 0.5
Mosaicity (°)1.750 +/- 0.006

Data collection


Total number of images collected117
Total exposure time36.3 minutes
Data collection exposure time34.9 minutes
Data collection wall-clock time48.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 80mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f109207.1° phi1.900°19 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  18
Overload or incomplete profile 934
Sigma cutoff 247
High resolution limit   5

Final Data Set

Scale factor10.00
Number of 'full' reflections   178
Number of 'partial' reflections 57292
Total number of integrated reflections 17770
Total number of unique reflections  6183
Data completeness  85.6%
Resolution range7.00-0.80 A
Theta range2.91°-26.37°
Average Intensity    9.4
Average Sigma(I)    1.5
Overall R-merge (linear)  0.118

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/