EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam005

Report generated Jun 21, 2000; 11:16:19

Unit cell

4118 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)8.1459 +/- 0.0003
b (Angstrom)14.6561 +/- 0.0005
c (Angstrom)12.5319 +/- 0.0004
alpha (°) 90.000
beta (°)105.6353 +/- 0.0017
gamma (°) 90.000
Volume1440.79 +/- 0.09
Mosaicity (°)0.399 +/- 0.003

Data collection

Summary

Total number of images collected98
Total exposure time31.7 minutes
Data collection wall-clock time40.6 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)80.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f90180.0° phi2.000°20 secondsYes

Scaling

Deleted observations

Overload or incomplete profile  86
Sigma cutoff  47

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  6950
Number of 'partial' reflections  5846
Total number of integrated reflections  9438
Total number of unique reflections  3400
Data completeness  98.5%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   37.0
Average Sigma(I)    1.9
Overall R-merge (square)  0.022

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
0.022
0.021
Rw
0.086
0.085
Max Transmission Factor
0.981E+00
Min Transmission Factor
0.938E+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/