EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src648

Report generated Oct 15, 2002; 15:13:09

Unit cell

7976 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)5.92370 +/- 0.00010
b (Angstrom)10.5723 +/- 0.0002
c (Angstrom)22.1344 +/- 0.0004
alpha (°) 90.000
beta (°)95.0633 +/- 0.0008
gamma (°) 90.000
Volume (A**3)1380.80 +/- 0.04
Mosaicity (°)0.371 +/- 0.002

Data collection


Total number of images collected231
Total exposure time35.6 minutes
Data collection exposure time34.2 minutes
Data collection wall-clock time63.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f164246.0° phi1.500°9 secondsYes
data collections02f22 33.0° omega1.500°9 secondsYes
data collections03f37 55.5° omega1.500°9 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  12
Overload or incomplete profile 299
Sigma cutoff  11
High resolution limit   8

Final Data Set

Scale factor10.00
Number of 'full' reflections  3731
Number of 'partial' reflections 14796
Total number of integrated reflections 12847
Total number of unique reflections  3329
Data completeness  99.5%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   89.0
Average Sigma(I)    3.1
Overall R-merge (linear)  0.051

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/