EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src914

Report generated Oct 30, 2001; 11:58:06

Unit cell

19160 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		c2
a (Angstrom)19.0961 +/- 0.0008
b (Angstrom)8.5356 +/- 0.0005
c (Angstrom)16.7145 +/- 0.0007
alpha (°) 90.000
beta (°)115.869 +/- 0.004
gamma (°) 90.000
Volume (A**3)2451.4 +/- 0.2
Mosaicity (°)1.126 +/- 0.004

Data collection

Summary

Total number of images collected186
Total exposure time37.2 minutes
Data collection exposure time36.2 minutes
Data collection wall-clock time58.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f178356.0° phi2.000°12 secondsYes
Phi/Chii01f - i08f87 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   2
Overload or incomplete profile 529
Sigma cutoff  24
High resolution limit  17

Final Data Set

Scale factor10.00
Number of 'full' reflections  1104
Number of 'partial' reflections 28976
Total number of integrated reflections 14685
Total number of unique reflections  2839
Data completeness  94.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   37.7
Average Sigma(I)    2.1
Overall R-merge (linear)  0.071

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.93104
Min Transmission Factor
0.91185
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/