EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02esp301

Report generated Oct 01, 2002; 15:23:44

Unit cell

11522 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)5.4067 +/- 0.0008
b (Angstrom)16.582 +/- 0.002
c (Angstrom)16.690 +/- 0.003
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)1496.3 +/- 0.4
Mosaicity (°)2.275 +/- 0.010

Data collection


Total number of images collected98
Total exposure time63.0 minutes
Data collection exposure time60.3 minutes
Data collection wall-clock time72.5 minutes

Experimental Conditions

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


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f90180.0° phi2.000°40 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 332
Sigma cutoff  35
High resolution limit 307

Final Data Set

Scale factor10.00
Number of 'full' reflections    34
Number of 'partial' reflections 14031
Total number of integrated reflections  4219
Total number of unique reflections  1860
Data completeness  96.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   52.2
Average Sigma(I)    4.5
Overall R-merge (linear)  0.191

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/