EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0173

Report generated Mar 11, 2003; 08:29:50

Unit cell

7844 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)6.8221 +/- 0.0002
b (Angstrom)8.2331 +/- 0.0002
c (Angstrom)8.7992 +/- 0.0003
alpha (°)64.2879 +/- 0.0013
beta (°)75.3247 +/- 0.0014
gamma (°)77.2615 +/- 0.0018
Volume (A**3)427.28 +/- 0.02
Mosaicity (°)0.646 +/- 0.003

Data collection


Total number of images collected321
Total exposure time7.0 hours
Data collection exposure time7.0 hours
Data collection wall-clock time7.4 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f176352.0° phi2.000°80 secondsYes
data collections02f16 32.0° omega2.000°80 secondsYes
data collections03f16 32.0° omega2.000°80 secondsYes
data collections04f54108.0° omega2.000°80 secondsYes
data collections05f51102.0° omega2.000°80 secondsYes
Phi/Chii01f - i08f825 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 191
Sigma cutoff  28
High resolution limit   1

Final Data Set

Scale factor10.00
Number of 'full' reflections  2984
Number of 'partial' reflections 11705
Total number of integrated reflections  9026
Total number of unique reflections  1951
Data completeness  98.3%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  270.0
Average Sigma(I)   10.0
Overall R-merge (linear)  0.044

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/