EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam008

Report generated Jun 22, 2000; 14:18:11

Unit cell

4117 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)15.8373 +/- 0.0006
b (Angstrom)8.6247 +/- 0.0003
c (Angstrom)18.6432 +/- 0.0009
alpha (°) 90.000
beta (°)94.1389 +/- 0.0014
gamma (°) 90.000
Volume2539.87 +/- 0.18
Mosaicity (°)0.367 +/- 0.003

Data collection

Summary

Total number of images collected117
Total exposure time36.3 minutes
Data collection wall-clock time48.5 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 collections01f95180.5° phi1.900°19 secondsYes
data collections02f14 26.6° omega1.900°19 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   4
Overload or incomplete profile  72
Sigma cutoff  20
High resolution limit  11

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  6979
Number of 'partial' reflections  5906
Total number of integrated reflections  9608
Total number of unique reflections  3089
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   17.8
Average Sigma(I)    1.3
Overall R-merge (square)  0.035

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
0.033
0.033
Rw
0.104
0.104
Max Transmission Factor
0.991E+00
Min Transmission Factor
0.943E+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/