EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src831

Report generated Sep 21, 2001; 11:20:17

Unit cell

17459 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)11.7929 +/- 0.0004
b (Angstrom)25.9719 +/- 0.0008
c (Angstrom)12.6248 +/- 0.0005
alpha (°) 90.000
beta (°)96.4933 +/- 0.0016
gamma (°) 90.000
Volume (A**3)3842.0 +/- 0.2
Mosaicity (°)0.554 +/- 0.003

Data collection


Total number of images collected166
Total exposure time102.0 minutes
Data collection exposure time99.3 minutes
Data collection wall-clock time118.2 minutes

Experimental Conditions

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


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f158237.0° phi1.500°37 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  10
Overload or incomplete profile 529
Sigma cutoff  66
High resolution limit  28

Final Data Set

Scale factor10.00
Number of 'full' reflections  2015
Number of 'partial' reflections 38134
Total number of integrated reflections 24276
Total number of unique reflections  7136
Data completeness  99.2%
Resolution range7.00-0.83 A
Theta range2.91°-25.35°
Average Intensity   10.1
Average Sigma(I)    1.3
Overall R-merge (linear)  0.101

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/