EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src280

Report generated Mar 21, 2001; 08:07:55

Unit cell

9355 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)9.9133 +/- 0.0002
b (Angstrom)11.0918 +/- 0.0004
c (Angstrom)11.8105 +/- 0.0004
alpha (°)83.1226 +/- 0.0010
beta (°)66.0475 +/- 0.0012
gamma (°)83.6672 +/- 0.0012
Volume (A**3)1175.54 +/- 0.06
Mosaicity (°)0.628 +/- 0.003

Data collection

Summary

Total number of images collected209
Total exposure time102.6 minutes
Data collection exposure time101.2 minutes
Data collection wall-clock time129.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 70.00mA
Crystal to detector distance40.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f91182.0° phi2.000°30 secondsYes
data collections02f21 42.0° omega2.000°30 secondsYes
data collections03f36 72.0° omega2.000°30 secondsYes
data collections04f26 52.0° omega2.000°30 secondsYes
data collections05f27 54.0° omega2.000°30 secondsYes

Scaling

Deleted observations

Overload or incomplete profile 427
Sigma cutoff  12
High resolution limit  66

Final Data Set

Scale factor10.00
Number of 'full' reflections  6014
Number of 'partial' reflections 12606
Total number of integrated reflections 11265
Total number of unique reflections  5281
Data completeness  98.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   99.6
Average Sigma(I)    4.9
Overall R-merge (linear)  0.134

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
0.155
0.092
Rw
0.166
0.106
Max Transmission Factor
0.988E+00
Min Transmission Factor
0.426E+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/