EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01esp001

Report generated Apr 20, 2001; 12:59:16

Unit cell

10147 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)7.8231 +/- 0.0002
b (Angstrom)12.9445 +/- 0.0003
c (Angstrom)17.3686 +/- 0.0004
alpha (°) 90.000
beta (°)95.6681 +/- 0.0010
gamma (°) 90.000
Volume (A**3)1750.25 +/- 0.07
Mosaicity (°)0.468 +/- 0.002

Data collection

Summary

Total number of images collected131
Total exposure time42.5 minutes
Data collection exposure time40.8 minutes
Data collection wall-clock time55.9 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 60mA
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°10 secondsNo
data collections01f121242.0° phi2.000°20 secondsYes

Scalepack Scaling

Deleted observations

Overload or incomplete profile 240
Sigma cutoff  10
High resolution limit   1

Final Data Set

Scale factor10.00
Number of 'full' reflections  1640
Number of 'partial' reflections 19895
Total number of integrated reflections 15156
Total number of unique reflections  4192
Data completeness  99.9%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity   67.0
Average Sigma(I)    2.8
Overall R-merge (linear)  0.095

Crystal Information

Collection Temperature   100 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.094
0.087
Rw
0.625
0.661
Max Transmission Factor
0.990E+00
Min Transmission Factor
0.772E+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/