EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02esp402

Report generated Nov 19, 2002; 10:33:24

Unit cell

4585 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p2
a (Angstrom)6.16510 +/- 0.00010
b (Angstrom)10.8975 +/- 0.0003
c (Angstrom)24.7650 +/- 0.0007
alpha (°) 90.000
beta (°)93.3857 +/- 0.0012
gamma (°) 90.000
Volume (A**3)1660.91 +/- 0.07
Mosaicity (°)0.352 +/- 0.002

Data collection

Summary

Total number of images collected198
Total exposure time65.4 minutes
Data collection exposure time64.0 minutes
Data collection wall-clock time90.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 50mA
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f121242.0° phi2.000°20 secondsYes
data collections02f69138.0° omega2.000°20 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 254
Sigma cutoff  13
High resolution limit  20

Final Data Set

Scale factor10.00
Number of 'full' reflections  4902
Number of 'partial' reflections 11278
Total number of integrated reflections 12518
Total number of unique reflections  3874
Data completeness  97.1%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   42.3
Average Sigma(I)    2.1
Overall R-merge (linear)  0.086

Crystal Information

Collection Temperature   120 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.02554
Min Transmission Factor
0.76089

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/