EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0779

Report generated Nov 25, 2003; 12:57:57

Unit cell

24529 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)8.2994 +/- 0.0002
b (Angstrom)11.9645 +/- 0.0003
c (Angstrom)15.7924 +/- 0.0003
alpha (°)103.6287 +/- 0.0014
beta (°)99.0577 +/- 0.0015
gamma (°)105.0270 +/- 0.0012
Volume (A**3)1431.44 +/- 0.06
Mosaicity (°)0.5600 +/- 0.0010

Data collection


Total number of images collected331
Total exposure time163.7 minutes
Data collection exposure time162.2 minutes
Data collection wall-clock time192.4 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°30 secondsYes
data collections02f17 34.0° omega2.000°30 secondsYes
data collections03f23 46.0° omega2.000°30 secondsYes
data collections04f55110.0° omega2.000°30 secondsYes
data collections05f23 46.0° omega2.000°30 secondsYes
data collections06f23 46.0° omega2.000°30 secondsYes
Phi/Chii01f - i09f910 seconds

Scalepack Scaling

Deleted observations

Rejected   9
Zero sigma or profile test   7
Overload or incomplete profile 754
Sigma cutoff   8
High resolution limit  45

Final Data Set

Scale factor10.00
Number of 'full' reflections 20478
Number of 'partial' reflections 13718
Total number of integrated reflections 33067
Total number of unique reflections  6554
Data completeness  99.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   43.2
Average Sigma(I)    1.6
Overall R-merge (linear)  0.088

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/