EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam033

Report generated Jul 27, 2000; 15:34:33

Unit cell

9397 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)11.7481 +/- 0.0010
b (Angstrom)5.9187 +/- 0.0006
c (Angstrom)14.6551 +/- 0.0014
alpha (°) 90.000
beta (°)99.304 +/- 0.004
gamma (°) 90.000
Volume (A**3)1005.61 +/- 0.16
Mosaicity (°)1.262 +/- 0.007

Data collection

Summary

Total number of images collected96
Total exposure time45.7 minutes
Data collection exposure time44.3 minutes
Data collection wall-clock time55.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 75.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f55110.0° omega2.000°30 secondsYes
data collections02f33 66.0° omega2.000°30 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   5
Overload or incomplete profile 295
Sigma cutoff  63
High resolution limit   6

Final Data Set

Scale factor10.00
Number of 'full' reflections   867
Number of 'partial' reflections 13736
Total number of integrated reflections  6346
Total number of unique reflections  2272
Data completeness  89.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   37.3
Average Sigma(I)    2.6
Overall R-merge (linear)  0.054

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
0.034
0.030
Rw
0.097
0.095
Max Transmission Factor
0.985E+00
Min Transmission Factor
0.950E+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/