EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0648

Report generated Oct 02, 2003; 15:39:08

Unit cell

23992 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)13.7491 +/- 0.0003
b (Angstrom)8.8521 +/- 0.0002
c (Angstrom)15.9581 +/- 0.0004
alpha (°) 90.000
beta (°)101.9058 +/- 0.0011
gamma (°) 90.000
Volume (A**3)1900.45 +/- 0.08
Mosaicity (°)0.709 +/- 0.002

Data collection


Total number of images collected194
Total exposure time96.4 minutes
Data collection exposure time93.7 minutes
Data collection wall-clock time108.5 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f98196.0° phi2.000°30 secondsYes
data collections02f34 68.0° omega2.000°30 secondsYes
data collections03f54108.0° omega2.000°30 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 533
Sigma cutoff  82

Final Data Set

Scale factor10.00
Number of 'full' reflections  6989
Number of 'partial' reflections 35473
Total number of integrated reflections 25024
Total number of unique reflections  4631
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   53.2
Average Sigma(I)    2.7
Overall R-merge (linear)  0.133

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/