EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0643

Report generated Sep 30, 2003; 09:59:59

Unit cell

93301 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)10.0390 +/- 0.0005
b (Angstrom)15.0229 +/- 0.0009
c (Angstrom)16.1915 +/- 0.0010
alpha (°) 90.000
beta (°)89.927 +/- 0.004
gamma (°) 90.000
Volume (A**3)2441.9 +/- 0.2
Mosaicity (°)2.479 +/- 0.004

Data collection


Total number of images collected254
Total exposure time67.8 minutes
Data collection exposure time66.5 minutes
Data collection wall-clock time86.3 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f178356.0° phi2.000°16 secondsYes
data collections02f16 32.0° omega2.000°16 secondsYes
data collections03f52104.0° omega2.000°16 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  35
Overload or incomplete profile1918
Sigma cutoff 321
High resolution limit 213

Final Data Set

Scale factor10.00
Number of 'full' reflections  1422
Number of 'partial' reflections122845
Total number of integrated reflections 33382
Total number of unique reflections  5670
Data completeness  98.1%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   58.3
Average Sigma(I)    3.3
Overall R-merge (linear)  0.204

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/