EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot039

Report generated Mar 26, 2001; 08:37:04

Unit cell

3618 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)7.5556 +/- 0.0003
b (Angstrom)8.0446 +/- 0.0003
c (Angstrom)22.9549 +/- 0.0008
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)1395.24 +/- 0.09
Mosaicity (°)0.413 +/- 0.003

Data collection


Total number of images collected74
Total exposure time18.1 minutes
Data collection exposure time16.7 minutes
Data collection wall-clock time23.9 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f66 99.0° omega1.500°15 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile  68
Sigma cutoff   1

Final Data Set

Scale factor10.00
Number of 'full' reflections  2923
Number of 'partial' reflections  4310
Total number of integrated reflections  4813
Total number of unique reflections  1576
Data completeness  96.7%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   71.8
Average Sigma(I)    3.4
Overall R-merge (linear)  0.097

Crystal Information

Collection Temperature   150 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/