EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam016

Report generated Jun 30, 2000; 07:54:33

Unit cell

9323 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)10.9702 +/- 0.0003
b (Angstrom)12.7656 +/- 0.0004
c (Angstrom)11.4996 +/- 0.0004
alpha (°) 90.000
beta (°)107.2724 +/- 0.0013
gamma (°) 90.000
Volume1537.79 +/- 0.08
Mosaicity (°)0.645 +/- 0.003

Data collection

Summary

Total number of images collected106
Total exposure time34.4 minutes
Data collection wall-clock time46.2 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)58.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f46 92.0° omega2.000°20 secondsYes
data collections02f52104.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Overload or incomplete profile 144
Sigma cutoff  61
High resolution limit   6

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  4979
Number of 'partial' reflections 13827
Total number of integrated reflections 11225
Total number of unique reflections  3583
Data completeness  97.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   91.1
Average Sigma(I)    3.5
Overall R-merge (square)  0.069

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
0.067
0.059
Rw
0.089
0.081
Max Transmission Factor
0.973E+00
Min Transmission Factor
0.859E+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/