EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0365

Report generated Jun 18, 2003; 13:03:47

Unit cell

16521 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)10.3907 +/- 0.0002
b (Angstrom)11.5296 +/- 0.0003
c (Angstrom)12.0702 +/- 0.0003
alpha (°)67.7244 +/- 0.0010
beta (°)72.1346 +/- 0.0014
gamma (°)63.5433 +/- 0.0013
Volume (A**3)1181.25 +/- 0.05
Mosaicity (°)0.4060 +/- 0.0010

Data collection

Summary

Total number of images collected459
Total exposure time162.2 minutes
Data collection exposure time159.5 minutes
Data collection wall-clock time200.1 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance32.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f242363.0° phi1.500°21 secondsYes
data collections02f22 33.0° omega1.500°21 secondsYes
data collections03f22 33.0° omega1.500°21 secondsYes
data collections04f34 51.0° omega1.500°21 secondsYes
data collections05f33 49.5° omega1.500°21 secondsYes
data collections06f51 76.5° omega1.500°21 secondsYes
data collections07f47 70.5° omega1.500°21 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Rejected  10
Zero sigma or profile test   2
Overload or incomplete profile 602
Sigma cutoff   7
High resolution limit  49

Final Data Set

Scale factor10.00
Number of 'full' reflections 16197
Number of 'partial' reflections 10270
Total number of integrated reflections 24300
Total number of unique reflections  5399
Data completeness  99.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   48.7
Average Sigma(I)    1.8
Overall R-merge (linear)  0.046

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.99020
Min Transmission Factor
0.97146
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/