EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam017

Report generated Jul 03, 2000; 07:33:49

Unit cell

3278 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p4
a (Angstrom)8.6514 +/- 0.0002
b (Angstrom)8.6514 +/- 0.0002
c (Angstrom)20.5385 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume1537.24 +/- 0.06
Mosaicity (°)0.369 +/- 0.002

Data collection

Summary

Total number of images collected66
Total exposure time13.9 minutes
Data collection wall-clock time18.8 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)40.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f58 92.8° omega1.600°13 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile  68
Sigma cutoff   7

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  3271
Number of 'partial' reflections  3546
Total number of integrated reflections  4781
Total number of unique reflections  1768
Data completeness  96.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  178.6
Average Sigma(I)    5.6
Overall R-merge (square)  0.036

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
0.029
0.018
Rw
0.048
0.040
Max Transmission Factor
0.969E+00
Min Transmission Factor
0.890E+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/