EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0654

Report generated Oct 05, 2003; 14:42:12

Unit cell

123854 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)11.1391 +/- 0.0006
b (Angstrom)12.8790 +/- 0.0006
c (Angstrom)14.1662 +/- 0.0006
alpha (°)63.889 +/- 0.003
beta (°)68.401 +/- 0.003
gamma (°)74.365 +/- 0.003
Volume (A**3)1682.62 +/- 0.15
Mosaicity (°)1.956 +/- 0.002

Data collection

Summary

Total number of images collected749
Total exposure time18.6 hours
Data collection exposure time18.6 hours
Data collection wall-clock time19.7 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance36.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f363363.0° phi1.000°90 secondsYes
data collections02f33 33.0° omega1.000°90 secondsYes
data collections03f36 36.0° omega1.000°90 secondsYes
data collections04f57 57.0° omega1.000°90 secondsYes
data collections05f123123.0° omega1.000°90 secondsYes
data collections06f73 73.0° omega1.000°90 secondsYes
data collections07f56 56.0° omega1.000°90 secondsYes
Phi/Chii01f - i08f830 seconds

Scalepack Scaling

Deleted observations

Rejected  28
Zero sigma or profile test  39
Overload or incomplete profile1660
Sigma cutoff  44
High resolution limit 113

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 34972
Total number of integrated reflections 31396
Total number of unique reflections  7690
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   73.2
Average Sigma(I)    3.4
Overall R-merge (linear)  0.060

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.89649
Min Transmission Factor
0.84502
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/