EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam040

Report generated Aug 04, 2000; 09:12:51

Unit cell

6429 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)5.5166 +/- 0.0004
b (Angstrom)8.7652 +/- 0.0007
c (Angstrom)20.6952 +/- 0.0017
alpha (°) 90.000
beta (°)96.246 +/- 0.003
gamma (°) 90.000
Volume (A**3)994.76 +/- 0.14
Mosaicity (°)0.950 +/- 0.006

Data collection

Summary

Total number of images collected93
Total exposure time27.2 minutes
Data collection exposure time25.8 minutes
Data collection wall-clock time38.1 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 collections01f54 97.2° omega1.800°18 secondsYes
data collections02f31 55.8° omega1.800°18 secondsYes

Scaling

Deleted observations

Overload or incomplete profile 231
Sigma cutoff  58

Final Data Set

Scale factor10.00
Number of 'full' reflections  1498
Number of 'partial' reflections  9086
Total number of integrated reflections  5071
Total number of unique reflections  2125
Data completeness  86.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   39.3
Average Sigma(I)    2.7
Overall R-merge (linear)  0.065

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
0.063
0.050
Rw
0.105
0.098
Max Transmission Factor
0.997E+00
Min Transmission Factor
0.891E+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/