EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0516

Report generated Aug 18, 2003; 13:24:25

Unit cell

14148 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)8.8034 +/- 0.0003
b (Angstrom)14.3876 +/- 0.0004
c (Angstrom)13.4567 +/- 0.0004
alpha (°) 90.000
beta (°)96.5557 +/- 0.0016
gamma (°) 90.000
Volume (A**3)1693.28 +/- 0.09
Mosaicity (°)0.517 +/- 0.002

Data collection

Summary

Total number of images collected194
Total exposure time157.0 minutes
Data collection exposure time155.7 minutes
Data collection wall-clock time173.0 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f133266.0° phi2.000°50 secondsYes
data collections02f53106.0° omega2.000°50 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected  18
Zero sigma or profile test   2
Overload or incomplete profile 546
Sigma cutoff   7
High resolution limit  19

Final Data Set

Scale factor10.00
Number of 'full' reflections 14540
Number of 'partial' reflections  8664
Total number of integrated reflections 21698
Total number of unique reflections  4043
Data completeness  99.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   44.3
Average Sigma(I)    1.6
Overall R-merge (linear)  0.059

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.93589
Min Transmission Factor
0.91498

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/