EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src584

Report generated Sep 26, 2002; 10:27:06

Unit cell

13834 reflections with 2.91°<theta<25.35° (resolution between 7.00A and 0.83A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)10.0139 +/- 0.0008
b (Angstrom)12.3988 +/- 0.0010
c (Angstrom)13.8339 +/- 0.0014
alpha (°)110.051 +/- 0.003
beta (°)92.911 +/- 0.003
gamma (°)113.509 +/- 0.003
Volume (A**3)1444.1 +/- 0.2
Mosaicity (°)1.297 +/- 0.006

Data collection

Summary

Total number of images collected109
Total exposure time139.1 minutes
Data collection exposure time135.0 minutes
Data collection wall-clock time149.1 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f55110.0° omega2.000°80 secondsYes
data collections02f46 92.0° omega2.000°80 secondsYes
Phi/Chii01f - i08f830 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  31
Overload or incomplete profile 401
Sigma cutoff 112
Low resolution limit  18
High resolution limit  13

Final Data Set

Scale factor10.00
Number of 'full' reflections   527
Number of 'partial' reflections 23939
Total number of integrated reflections  9996
Total number of unique reflections  5052
Data completeness  94.6%
Resolution range7.00-0.83 A
Theta range2.91°-25.35°
Average Intensity   19.8
Average Sigma(I)    2.1
Overall R-merge (linear)  0.062

Eval Integration

Number of reflections 10060
Unique reflections  5021
Weak reflections  5228
Negative intensities    96
R-sym 0.110
R-meas 0.144

Crystal Information

Collection Temperature   120 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  
 
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.96932
Min Transmission Factor
0.94694
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/