EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0209

Report generated Mar 21, 2003; 10:43:09

Unit cell

25443 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)11.9008 +/- 0.0004
b (Angstrom)12.8516 +/- 0.0004
c (Angstrom)14.6194 +/- 0.0005
alpha (°)109.8514 +/- 0.0016
beta (°)90.7427 +/- 0.0018
gamma (°)92.773 +/- 0.002
Volume (A**3)2099.60 +/- 0.12
Mosaicity (°)0.592 +/- 0.002

Data collection


Total number of images collected311
Total exposure time103.5 minutes
Data collection exposure time102.1 minutes
Data collection wall-clock time143.1 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°20 secondsYes
data collections02f17 34.0° omega2.000°20 secondsYes
data collections03f17 34.0° omega2.000°20 secondsYes
data collections04f60120.0° omega2.000°20 secondsYes
data collections05f28 56.0° omega2.000°20 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected  29
Zero sigma or profile test  12
Overload or incomplete profile1220
Sigma cutoff  12
High resolution limit 112

Final Data Set

Scale factor10.00
Number of 'full' reflections 22587
Number of 'partial' reflections 16034
Total number of integrated reflections 36610
Total number of unique reflections  9585
Data completeness  99.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   23.0
Average Sigma(I)    1.4
Overall R-merge (linear)  0.070

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/