EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0647

Report generated Oct 01, 2003; 09:26:18

Unit cell

18418 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)8.87760 +/- 0.00010
b (Angstrom)17.6790 +/- 0.0003
c (Angstrom)15.7113 +/- 0.0003
alpha (°) 90.000
beta (°)103.8559 +/- 0.0006
gamma (°) 90.000
Volume (A**3)2394.09 +/- 0.07
Mosaicity (°)0.4500 +/- 0.0010

Data collection


Total number of images collected239
Total exposure time56.1 minutes
Data collection exposure time54.7 minutes
Data collection wall-clock time73.3 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f146292.0° phi2.000°14 secondsYes
data collections02f58116.0° omega2.000°14 secondsYes
data collections03f27 54.0° omega2.000°14 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 833
Sigma cutoff  78

Final Data Set

Scale factor10.00
Number of 'full' reflections 10676
Number of 'partial' reflections 36230
Total number of integrated reflections 32024
Total number of unique reflections  5683
Data completeness  99.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  116.4
Average Sigma(I)    4.5
Overall R-merge (linear)  0.114

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/