EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00sot092

Report generated Aug 21, 2000; 17:49:09

Unit cell

6502 reflections with 2.91°<theta<34.97° (resolution between 7.00A and 0.62A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)10.9623 +/- 0.0004
b (Angstrom)10.1397 +/- 0.0004
c (Angstrom)11.9175 +/- 0.0005
alpha (°) 90.000
beta (°)92.078 +/- 0.002
gamma (°) 90.000
Volume (A**3)1323.81 +/- 0.09
Mosaicity (°)0.617 +/- 0.004

Data collection

Summary

Total number of images collected98
Total exposure time46.7 minutes
Data collection exposure time45.3 minutes
Data collection wall-clock time56.3 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 90.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f90180.0° phi2.000°30 secondsYes

Scaling

Deleted observations

Overload or incomplete profile 321
Sigma cutoff  24

Final Data Set

Scale factor10.00
Number of 'full' reflections  5337
Number of 'partial' reflections  8666
Total number of integrated reflections  8790
Total number of unique reflections  3520
Data completeness  58.0%
Resolution range7.00-0.62 A
Theta range2.91°-34.97°
Average Intensity   61.6
Average Sigma(I)    3.2
Overall R-merge (linear)  0.034

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
0.028
0.026
Rw
0.073
0.072
Max Transmission Factor
0.987E+00
Min Transmission Factor
0.948E+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/