EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam035

Report generated Jul 31, 2000; 08:31:07

Unit cell

1182 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)5.9447 +/- 0.0003
b (Angstrom)7.7890 +/- 0.0003
c (Angstrom)12.3335 +/- 0.0008
alpha (°)97.747 +/- 0.002
beta (°)94.537 +/- 0.002
gamma (°)106.5047 +/- 0.0018
Volume (A**3)538.40 +/- 0.05
Mosaicity (°)0.377 +/- 0.005

Data collection

Summary

Total number of images collected69
Total exposure time32.1 minutes
Data collection exposure time30.7 minutes
Data collection wall-clock time37.6 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 40.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f61183.0° phi3.000°30 secondsYes

Scaling

Deleted observations

Overload or incomplete profile  85
Sigma cutoff   8
High resolution limit  20

Final Data Set

Scale factor10.00
Number of 'full' reflections  2916
Number of 'partial' reflections  1462
Total number of integrated reflections  3524
Total number of unique reflections  2165
Data completeness  89.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  146.6
Average Sigma(I)    5.8
Overall R-merge (linear)  0.021

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
0.004
0.006
Rw
0.006
0.032
Max Transmission Factor
0.867E+00
Min Transmission Factor
0.867E+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/