EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0644

Report generated Sep 22, 2003; 09:58:15

Unit cell

14697 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)10.0074 +/- 0.0004
b (Angstrom)14.9659 +/- 0.0007
c (Angstrom)16.1530 +/- 0.0004
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)2419.23 +/- 0.16
Mosaicity (°)0.616 +/- 0.002

Data collection


Total number of images collected155
Total exposure time51.6 minutes
Data collection exposure time49.5 minutes
Data collection wall-clock time65.0 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f65130.0° phi2.000°20 secondsYes
data collections02f27 54.0° omega2.000°20 secondsYes
data collections03f55110.0° omega2.000°20 secondsYes
Phi/Chii01f - i08f815 seconds

Scalepack Scaling

Deleted observations

Rejected   8
Zero sigma or profile test   3
Overload or incomplete profile 732
Sigma cutoff   8

Final Data Set

Scale factor10.00
Number of 'full' reflections 12278
Number of 'partial' reflections  9329
Total number of integrated reflections 20831
Total number of unique reflections  3145
Data completeness  99.3%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   38.4
Average Sigma(I)    1.4
Overall R-merge (linear)  0.063

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/