EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0354

Report generated Jun 16, 2003; 12:32:28

Unit cell

45905 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)9.6326 +/- 0.0003
b (Angstrom)16.6365 +/- 0.0006
c (Angstrom)9.8586 +/- 0.0003
alpha (°) 90.000
beta (°)103.5924 +/- 0.0015
gamma (°) 90.000
Volume (A**3)1535.62 +/- 0.09
Mosaicity (°)1.309 +/- 0.002

Data collection


Total number of images collected384
Total exposure time96.7 minutes
Data collection exposure time95.3 minutes
Data collection wall-clock time125.0 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f257257.0° phi1.000°15 secondsYes
data collections02f119119.0° omega1.000°15 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   6
Overload or incomplete profile 940
Sigma cutoff  86

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 54657
Total number of integrated reflections 15822
Total number of unique reflections  3636
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  154.1
Average Sigma(I)    6.2
Overall R-merge (linear)  0.082

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/