EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot025

Report generated Mar 12, 2001; 19:39:36

Unit cell

6766 reflections with 1.00°<theta<26.02° (resolution between 20.40A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)16.4377 +/- 0.0010
b (Angstrom)7.8238 +/- 0.0006
c (Angstrom)18.1284 +/- 0.0013
alpha (°) 90.000
beta (°)109.971 +/- 0.005
gamma (°) 90.000
Volume (A**3)2191.2 +/- 0.3
Mosaicity (°)0.607 +/- 0.005

Data collection

Summary

Total number of images collected101
Total exposure time48.4 minutes
Data collection exposure time45.8 minutes
Data collection wall-clock time56.3 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 80.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
cell determinationi01f10 10.0° phi1.000°15 secondsNo
data collections01f91182.0° phi2.000°30 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 167
Sigma cutoff  22
High resolution limit   9

Final Data Set

Scale factor10.00
Number of 'full' reflections  1761
Number of 'partial' reflections 19222
Total number of integrated reflections 13797
Total number of unique reflections  4603
Data completeness  98.2%
Resolution range20.40-0.81 A
Theta range1.00°-26.02°
Average Intensity    6.2
Average Sigma(I)    1.1
Overall R-merge (linear)  0.163

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
0.154
0.097
Rw
0.103
2.889
Max Transmission Factor
0.826E+00
Min Transmission Factor
0.826E+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/