EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot005

Report generated Jan 19, 2002; 11:51:02

Unit cell

12412 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)16.1333 +/- 0.0005
b (Angstrom)10.3709 +/- 0.0003
c (Angstrom)37.6445 +/- 0.0012
alpha (°) 90.000
beta (°)97.9822 +/- 0.0010
gamma (°) 90.000
Volume (A**3)6237.5 +/- 0.3
Mosaicity (°)0.463 +/- 0.003

Data collection


Total number of images collected435
Total exposure time252.6 minutes
Data collection exposure time250.6 minutes
Data collection wall-clock time304.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance50.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f302302.0° phi1.000°35 secondsYes
data collections02f125125.0° omega1.000°35 secondsNo
Phi/Chii01f - i08f815 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 373
Sigma cutoff  15

Final Data Set

Scale factor10.00
Number of 'full' reflections  1604
Number of 'partial' reflections 23850
Total number of integrated reflections 13987
Total number of unique reflections  6703
Data completeness  89.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   18.3
Average Sigma(I)    2.5
Overall R-merge (linear)  0.081

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/