EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0661

Report generated Oct 06, 2003; 16:06:43

Unit cell

30288 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)9.2693 +/- 0.0003
b (Angstrom)9.9894 +/- 0.0003
c (Angstrom)14.5553 +/- 0.0006
alpha (°)106.7707 +/- 0.0015
beta (°)92.3530 +/- 0.0017
gamma (°)116.881 +/- 0.002
Volume (A**3)1127.53 +/- 0.07
Mosaicity (°)1.173 +/- 0.003

Data collection


Total number of images collected298
Total exposure time79.7 minutes
Data collection exposure time78.3 minutes
Data collection wall-clock time102.6 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°16 secondsYes
data collections02f16 32.0° omega2.000°16 secondsYes
data collections03f16 32.0° omega2.000°16 secondsYes
data collections04f54108.0° omega2.000°16 secondsYes
data collections05f23 46.0° omega2.000°16 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   2
Overload or incomplete profile 663
Sigma cutoff  76
High resolution limit  53

Final Data Set

Scale factor10.00
Number of 'full' reflections  3982
Number of 'partial' reflections 41191
Total number of integrated reflections 20229
Total number of unique reflections  5118
Data completeness  99.3%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   56.9
Average Sigma(I)    3.1
Overall R-merge (linear)  0.221

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/