EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0410

Report generated Jul 10, 2003; 15:50:05

Unit cell

18303 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)8.0245 +/- 0.0003
b (Angstrom)9.3991 +/- 0.0004
c (Angstrom)13.1540 +/- 0.0007
alpha (°) 90.000
beta (°)103.2227 +/- 0.0016
gamma (°) 90.000
Volume (A**3)965.81 +/- 0.08
Mosaicity (°)1.378 +/- 0.004

Data collection


Total number of images collected162
Total exposure time53.3 minutes
Data collection exposure time51.9 minutes
Data collection wall-clock time64.2 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f131262.0° phi2.000°20 secondsYes
data collections02f23 46.0° omega2.000°20 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 421
Sigma cutoff  44

Final Data Set

Scale factor10.00
Number of 'full' reflections   686
Number of 'partial' reflections 22174
Total number of integrated reflections 10013
Total number of unique reflections  2333
Data completeness  99.1%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  517.6
Average Sigma(I)   16.0
Overall R-merge (linear)  0.057

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/