EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam019

Report generated Jul 04, 2000; 08:31:13

Unit cell

3404 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)13.6805 +/- 0.0003
b (Angstrom)5.8449 +/- 0.0002
c (Angstrom)14.8585 +/- 0.0004
alpha (°) 90.000
beta (°)114.9662 +/- 0.0014
gamma (°) 90.000
Volume1077.08 +/- 0.05
Mosaicity (°)0.349 +/- 0.003

Data collection

Summary

Total number of images collected109
Total exposure time35.4 minutes
Data collection wall-clock time47.3 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)85.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f51102.0° omega2.000°20 secondsYes
data collections02f50100.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile  90
Sigma cutoff  29
High resolution limit   8

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  6200
Number of 'partial' reflections  4323
Total number of integrated reflections  8072
Total number of unique reflections  2629
Data completeness  96.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   74.7
Average Sigma(I)    3.4
Overall R-merge (square)  0.061

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
0.055
0.037
Rw
0.097
0.084
Max Transmission Factor
0.989E+00
Min Transmission Factor
0.847E+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/