EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0306

Report generated May 29, 2003; 08:50:38

Unit cell

159895 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)8.2431 +/- 0.0004
b (Angstrom)17.0175 +/- 0.0011
c (Angstrom)19.4374 +/- 0.0012
alpha (°)74.385 +/- 0.002
beta (°)83.144 +/- 0.003
gamma (°)82.029 +/- 0.003
Volume (A**3)2591.0 +/- 0.3
Mosaicity (°)1.986 +/- 0.002

Data collection

Summary

Total number of images collected936
Total exposure time10.4 hours
Data collection exposure time10.4 hours
Data collection wall-clock time11.9 hours

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 collections01f363363.0° phi1.000°40 secondsYes
data collections02f71 71.0° omega1.000°40 secondsYes
data collections03f71 71.0° omega1.000°40 secondsYes
data collections04f70 70.0° omega1.000°40 secondsYes
data collections05f81 81.0° omega1.000°40 secondsYes
data collections06f137137.0° omega1.000°40 secondsYes
data collections07f135135.0° omega1.000°40 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Rejected  20
Zero sigma or profile test  47
Overload or incomplete profile3040
Sigma cutoff 120
High resolution limit  75

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 50353
Total number of integrated reflections 45190
Total number of unique reflections 11661
Data completeness  97.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   40.0
Average Sigma(I)    3.1
Overall R-merge (linear)  0.109

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
1.05156
Min Transmission Factor
0.86841
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/