EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0044

Report generated Jan 29, 2003; 07:36:09

Unit cell

18925 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom)8.7825 +/- 0.0002
b (Angstrom)9.2083 +/- 0.0003
c (Angstrom)14.4411 +/- 0.0005
alpha (°)76.4009 +/- 0.0014
beta (°)77.2200 +/- 0.0014
gamma (°)75.7152 +/- 0.0015
Volume (A**3)1083.40 +/- 0.06
Mosaicity (°)0.758 +/- 0.003

Data collection

Summary

Total number of images collected268
Total exposure time8.7 hours
Data collection exposure time8.7 hours
Data collection wall-clock time9.1 hours

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 collections01f55110.0° omega2.000°120 secondsYes
data collections02f55110.0° omega2.000°120 secondsYes
data collections03f47 94.0° omega2.000°120 secondsYes
data collections04f50100.0° omega2.000°120 secondsYes
data collections05f53106.0° omega2.000°120 secondsYes
Phi/Chii01f - i08f825 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  13
Overload or incomplete profile 381
Sigma cutoff  93
High resolution limit   3

Final Data Set

Scale factor10.00
Number of 'full' reflections  8747
Number of 'partial' reflections 26169
Total number of integrated reflections 20193
Total number of unique reflections  4277
Data completeness  99.4%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   33.8
Average Sigma(I)    1.6
Overall R-merge (linear)  0.114

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.51634
Min Transmission Factor
0.39149

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/