EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: home/diska/02src725

Report generated Dec 09, 2002; 10:34:37

Unit cell

8367 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)7.4037 +/- 0.0005
b (Angstrom)7.5662 +/- 0.0006
c (Angstrom)10.7521 +/- 0.0010
alpha (°)89.923 +/- 0.003
beta (°)72.447 +/- 0.003
gamma (°)73.548 +/- 0.006
Volume (A**3)548.42 +/- 0.08
Mosaicity (°)0.855 +/- 0.007

Data collection

Summary

Total number of images collected273
Total exposure time12.1 hours
Data collection exposure time11.7 hours
Data collection wall-clock time12.7 hours

Experimental Conditions

Wavelength0.71073 A

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Detector
distance		Used in
scaling
cell determinationi01f10 10.0° phi1.000°150 seconds45.00 mmNo
data collections01f181362.0° phi2.000°160 seconds30.00 mmYes
data collections02f23 46.0° omega2.000°160 seconds30.00 mmYes
data collections03f22 44.0° omega2.000°160 seconds30.00 mmYes
data collections04f37 74.0° omega2.000°160 seconds30.00 mmYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test  28
Overload or incomplete profile 226
Sigma cutoff 122
High resolution limit  60

Final Data Set

Scale factor10.00
Number of 'full' reflections  1010
Number of 'partial' reflections 18556
Total number of integrated reflections  9634
Total number of unique reflections  2482
Data completeness  98.3%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity   26.7
Average Sigma(I)    3.2
Overall R-merge (linear)  0.174

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
1.03351
Min Transmission Factor
0.97338
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/