EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot126

Report generated Oct 23, 2002; 15:09:45

Unit cell

87030 reflections with 2.91°<theta<25.03° (resolution between 7.00A and 0.84A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)17.9779 +/- 0.0010
b (Angstrom)22.1129 +/- 0.0011
c (Angstrom)18.9983 +/- 0.0012
alpha (°) 90.000
beta (°)91.575 +/- 0.003
gamma (°) 90.000
Volume (A**3)7549.8 +/- 0.7
Mosaicity (°)2.101 +/- 0.003

Data collection


Total number of images collected220
Total exposure time216.1 minutes
Data collection exposure time212.7 minutes
Data collection wall-clock time240.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance45.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f180360.0° phi2.000°60 secondsYes
data collections02f32 64.0° omega2.000°60 secondsYes
Phi/Chii01f - i08f825 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test 376
Overload or incomplete profile2529
Sigma cutoff1165
High resolution limit 302

Final Data Set

Scale factor10.00
Number of 'full' reflections    12
Number of 'partial' reflections148144
Total number of integrated reflections 46969
Total number of unique reflections 11342
Data completeness  82.7%
Resolution range7.00-0.84 A
Theta range2.91°-25.03°
Average Intensity   11.6
Average Sigma(I)    1.7
Overall R-merge (linear)  0.077

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/