EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0423

Report generated Jul 23, 2003; 08:13:41

Unit cell

50127 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)10.8538 +/- 0.0005
b (Angstrom)11.3884 +/- 0.0007
c (Angstrom)12.5543 +/- 0.0008
alpha (°)115.214 +/- 0.002
beta (°)112.293 +/- 0.003
gamma (°)94.430 +/- 0.003
Volume (A**3)1245.02 +/- 0.14
Mosaicity (°)1.496 +/- 0.003

Data collection

Summary

Total number of images collected445
Total exposure time12.9 hours
Data collection exposure time12.8 hours
Data collection wall-clock time13.4 hours

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 collections01f242363.0° phi1.500°105 secondsYes
data collections02f22 33.0° omega1.500°105 secondsYes
data collections03f22 33.0° omega1.500°105 secondsYes
data collections04f37 55.5° omega1.500°105 secondsYes
data collections05f38 57.0° omega1.500°105 secondsYes
data collections06f76114.0° omega1.500°105 secondsYes
Phi/Chii01f - i08f840 seconds

Scalepack Scaling

Deleted observations

Rejected  21
Zero sigma or profile test  19
Overload or incomplete profile1102
Sigma cutoff  29
High resolution limit 404

Final Data Set

Scale factor10.00
Number of 'full' reflections     9
Number of 'partial' reflections 24007
Total number of integrated reflections 22557
Total number of unique reflections  5600
Data completeness  99.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   39.2
Average Sigma(I)    2.3
Overall R-merge (linear)  0.090

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.95742
Min Transmission Factor
0.70880
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/