EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam020

Report generated Jul 04, 2000; 12:33:31

Unit cell

2986 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)6.0265 +/- 0.0003
b (Angstrom)7.9404 +/- 0.0004
c (Angstrom)12.1931 +/- 0.0005
alpha (°)82.265 +/- 0.004
beta (°)89.808 +/- 0.003
gamma (°)88.3508 +/- 0.0018
Volume577.93 +/- 0.05
Mosaicity (°)0.572 +/- 0.004

Data collection

Summary

Total number of images collected123
Total exposure time40.1 minutes
Data collection wall-clock time54.7 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)70.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f91182.0° phi2.000°20 secondsYes
data collections02f24 48.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile  52
Sigma cutoff  11
High resolution limit  86

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  3492
Number of 'partial' reflections  3040
Total number of integrated reflections  4245
Total number of unique reflections  2375
Data completeness  92.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  148.7
Average Sigma(I)    6.2
Overall R-merge (square)  0.038

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
0.014
0.016
Rw
0.021
0.040
Max Transmission Factor
0.861E+00
Min Transmission Factor
0.861E+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/