EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot039

Report generated Apr 12, 2002; 19:12:12

Unit cell

46807 reflections with 1.02<theta<27.48 (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)13.4570 +/- 0.0006
b (Angstrom)10.1636 +/- 0.0005
c (Angstrom)20.3034 +/- 0.0011
alpha () 90.000
beta ()104.057 +/- 0.002
gamma () 90.000
Volume (A**3)2693.8 +/- 0.2
Mosaicity ()1.171 +/- 0.003

Data collection


Total number of images collected346
Total exposure time114.9 minutes
Data collection exposure time113.2 minutes
Data collection wall-clock time161.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 75mA


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0 phi1.00010 seconds45.00 mmNo
data collections01f272272.0 phi1.00020 seconds35.00 mmYes
data collections02f64 64.0 omega1.00020 seconds35.00 mmYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test  72
Overload or incomplete profile 837
Sigma cutoff 147
High resolution limit   4

Final Data Set

Scale factor10.00
Number of 'full' reflections   643
Number of 'partial' reflections 73739
Total number of integrated reflections 22030
Total number of unique reflections  6488
Data completeness  98.0%
Resolution range20.00-0.77 A
Theta range1.02-27.48
Average Intensity    9.7
Average Sigma(I)    1.6
Overall R-merge (linear)  0.119

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
Min Transmission Factor

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/