EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam043

Report generated Aug 11, 2000; 09:40:58

Unit cell

35982 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p2
a (Angstrom)10.7781 +/- 0.0010
b (Angstrom)15.4360 +/- 0.0015
c (Angstrom)15.6882 +/- 0.0017
alpha (°) 90.000
beta (°)102.457 +/- 0.004
gamma (°) 90.000
Volume (A**3)2548.6 +/- 0.4
Mosaicity (°)1.754 +/- 0.007

Data collection

Summary

Total number of images collected164
Total exposure time53.9 minutes
Data collection exposure time52.6 minutes
Data collection wall-clock time73.6 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 70.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f55110.0° omega2.000°20 secondsYes
data collections02f55110.0° omega2.000°20 secondsYes
data collections03f46 92.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test1053
Overload or incomplete profile 920
Sigma cutoff 371
High resolution limit 181

Final Data Set

Scale factor10.00
Number of 'full' reflections  2544
Number of 'partial' reflections 76002
Total number of integrated reflections 24955
Total number of unique reflections  5478
Data completeness  91.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    5.3
Average Sigma(I)    1.1
Overall R-merge (linear)  0.153

Crystal Information

Collection Temperature   150 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.178
0.088
Rw
0.089
0.213
Max Transmission Factor
0.820E+00
Min Transmission Factor
0.820E+00

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/