EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src723

Report generated Nov 20, 2002; 18:05:10

Unit cell

a (Angstrom)8.6430 +/- 0.0013
b (Angstrom)10.2730 +/- 0.0009
c (Angstrom)24.952 +/- 0.006
alpha (°)82.878 +/- 0.014
beta (°)88.549 +/- 0.016
gamma (°)73.263 +/- 0.009
Volume (A**3)2105.2 +/- 0.5

Data collection

Summary

Total number of images collected487
Total exposure time98.8 minutes
Data collection exposure time97.5 minutes
Data collection wall-clock time142.2 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f302362.4° phi1.200°12 seconds2-302
data collections02f59 70.8° omega1.200°12 seconds2-59
data collections03f59 70.8° omega1.200°12 seconds2-59
data collections04f59 70.8° omega1.200°12 seconds2-59
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   8
Overload or incomplete profile 874
Sigma cutoff  37
High resolution limit  54

Final Data Set

Scale factor range8.19-11.29
Number of 'full' reflections  6576
Number of 'partial' reflections 31838
Total number of integrated reflections 21185
Total number of unique reflections  9042
Data completeness  93.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   59.4
Average Sigma(I)    3.9
Overall R-merge (linear)  0.057

Eval Integration

Data set a-b/final.y

Number of reflections 26191
Unique reflections 12014
Weak reflections  5699
Negative intensities    56
R-sym 0.083
R-meas 0.097

Data set b-a/final.y

No post-processing summary file exists for this data set
Nonius Collect software