EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0082

Report generated Feb 07, 2003; 11:42:44

Unit cell

13969 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)8.4621 +/- 0.0003
b (Angstrom)32.2540 +/- 0.0012
c (Angstrom)8.4769 +/- 0.0002
alpha (°) 90.000
beta (°)113.1440 +/- 0.0018
gamma (°) 90.000
Volume (A**3)2127.45 +/- 0.12
Mosaicity (°)0.3400 +/- 0.0010

Data collection

Summary

Total number of images collected475
Total exposure time80.8 minutes
Data collection exposure time79.5 minutes
Data collection wall-clock time123.7 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f362362.0° phi1.000°10 secondsYes
data collections02f34 34.0° omega1.000°10 secondsYes
data collections03f71 71.0° omega1.000°10 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected   9
Zero sigma or profile test   6
Overload or incomplete profile 550
Sigma cutoff   7
Low resolution limit   9
High resolution limit  65

Final Data Set

Scale factor10.00
Number of 'full' reflections 11959
Number of 'partial' reflections  9861
Total number of integrated reflections 19681
Total number of unique reflections  4932
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   15.5
Average Sigma(I)    1.2
Overall R-merge (linear)  0.101

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
1.00134
Min Transmission Factor
0.89270

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/