EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: disk2/diska/00mau002

Report generated Aug 08, 2000; 16:53:53

Unit cell

11269 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)7.1328 +/- 0.0002
b (Angstrom)20.6990 +/- 0.0005
c (Angstrom)7.1455 +/- 0.0002
alpha (°) 90.000
beta (°)116.1729 +/- 0.0009
gamma (°) 90.000
Volume (A**3)946.81 +/- 0.04
Mosaicity (°)0.655 +/- 0.002

Data collection

Summary

Total number of images collected203
Total exposure time54.0 minutes
Data collection exposure time52.7 minutes
Data collection wall-clock time77.8 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 70.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f69110.4° omega1.600°16 secondsYes
data collections02f68108.8° omega1.600°16 secondsYes
data collections03f58 92.8° omega1.600°16 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   4
Overload or incomplete profile 501
Sigma cutoff  75
Low resolution limit   7
High resolution limit1489

Final Data Set

Scale factor10.00
Number of 'full' reflections  4414
Number of 'partial' reflections 15627
Total number of integrated reflections 10274
Total number of unique reflections  2236
Data completeness  99.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  139.1
Average Sigma(I)    3.7
Overall R-merge (linear)  0.056

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
0.063
0.053
Rw
0.079
0.072
Max Transmission Factor
0.953E+00
Min Transmission Factor
0.764E+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/