EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src585

Report generated Sep 24, 2002; 11:39:04

Unit cell

27739 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom)10.9353 +/- 0.0002
b (Angstrom)11.1417 +/- 0.0002
c (Angstrom)15.5259 +/- 0.0004
alpha (°)81.6297 +/- 0.0009
beta (°)82.6922 +/- 0.0009
gamma (°)86.1195 +/- 0.0009
Volume (A**3)1853.96 +/- 0.07
Mosaicity (°)0.654 +/- 0.002

Data collection

Summary

Total number of images collected291
Total exposure time68.4 minutes
Data collection exposure time67.0 minutes
Data collection wall-clock time104.9 minutes

Experimental Conditions

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

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f181362.0° phi2.000°14 secondsYes
data collections02f17 34.0° omega2.000°14 secondsYes
data collections03f30 60.0° omega2.000°14 secondsYes
data collections04f55110.0° omega2.000°14 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   5
Overload or incomplete profile 866
Sigma cutoff  86
High resolution limit  26

Final Data Set

Scale factor10.00
Number of 'full' reflections 10248
Number of 'partial' reflections 48325
Total number of integrated reflections 36867
Total number of unique reflections  8457
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   27.2
Average Sigma(I)    1.5
Overall R-merge (linear)  0.064

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.83595
Min Transmission Factor
0.80744

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/