EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src083

Report generated Feb 02, 2001; 14:06:05

Unit cell

16445 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p222
a (Angstrom)15.3814 +/- 0.0003
b (Angstrom)16.5350 +/- 0.0004
c (Angstrom)17.3948 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)4424.04 +/- 0.19
Mosaicity (°)0.572 +/- 0.002

Data collection

Summary

Total number of images collected81
Total exposure time26.0 minutes
Data collection exposure time24.6 minutes
Data collection wall-clock time33.8 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 collections01f62124.0° phi2.000°20 secondsYes
data collections02f11 22.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 584
Sigma cutoff  52
High resolution limit  15

Final Data Set

Scale factor10.00
Number of 'full' reflections  5314
Number of 'partial' reflections 28088
Total number of integrated reflections 22032
Total number of unique reflections  5546
Data completeness  99.1%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   41.6
Average Sigma(I)    2.2
Overall R-merge (linear)  0.096

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
0.076
0.048
Rw
0.119
0.094
Max Transmission Factor
0.959E+00
Min Transmission Factor
0.711E+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/