EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/04src0197

Report generated Mar 12, 2004; 14:53:50

Unit cell

56062 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)12.1077 +/- 0.0002
b (Angstrom)26.0577 +/- 0.0006
c (Angstrom)17.5723 +/- 0.0004
alpha (°) 90.000
beta (°)90.0055 +/- 0.0013
gamma (°) 90.000
Volume (A**3)5544.0 +/- 0.2
Mosaicity (°)0.5930 +/- 0.0010

Data collection

Summary

Total number of images collected267
Total exposure time174.9 minutes
Data collection exposure time173.6 minutes
Data collection wall-clock time196.7 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f123246.0° phi2.000°40 secondsYes
data collections02f27 54.0° omega2.000°40 secondsYes
data collections03f52104.0° omega2.000°40 secondsYes
data collections04f57114.0° omega2.000°40 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected  55
Zero sigma or profile test   6
Overload or incomplete profile2090
Sigma cutoff  53
High resolution limit  54

Final Data Set

Scale factor10.00
Number of 'full' reflections 48820
Number of 'partial' reflections 33768
Total number of integrated reflections 77616
Total number of unique reflections 12939
Data completeness  99.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   22.6
Average Sigma(I)    1.1
Overall R-merge (linear)  0.070

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.90619
Min Transmission Factor
0.84438

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/