EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam002

Report generated Jun 15, 2000; 14:47:17

Unit cell

7952 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)18.1753 +/- 0.0004
b (Angstrom)8.1029 +/- 0.0002
c (Angstrom)16.5347 +/- 0.0004
alpha (°) 90.000
beta (°)91.0788 +/- 0.0011
gamma (°) 90.000
Volume2434.68 +/- 0.10
Mosaicity (°)0.458 +/- 0.002

Data collection

Summary

Total number of images collected156
Total exposure time51.2 minutes
Data collection wall-clock time69.8 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)90.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f55110.0° omega2.000°20 secondsYes
data collections02f48 96.0° omega2.000°20 secondsYes
data collections03f45 90.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 147
Sigma cutoff  29
High resolution limit   9

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  8770
Number of 'partial' reflections 10103
Total number of integrated reflections 13368
Total number of unique reflections  2962
Data completeness  99.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   88.6
Average Sigma(I)    2.8
Overall R-merge (square)  0.047

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
0.046
0.033
Rw
0.075
0.068
Max Transmission Factor
0.988E+00
Min Transmission Factor
0.902E+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/