EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0701r

Report generated Nov 03, 2003; 16:45:30

Unit cell

3709 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)5.2952 +/- 0.0002
b (Angstrom)31.7181 +/- 0.0012
c (Angstrom)9.1528 +/- 0.0003
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)1537.25 +/- 0.10
Mosaicity (°)0.352 +/- 0.002

Data collection


Total number of images collected179
Total exposure time87.0 minutes
Data collection exposure time86.1 minutes
Data collection wall-clock time101.3 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f112224.0° phi2.000°30 secondsYes
data collections02f59118.0° omega2.000°30 secondsYes
Phi/Chii01f - i08f86 seconds

Scalepack Scaling

Deleted observations

Rejected   7
Overload or incomplete profile 312

Final Data Set

Scale factor10.00
Number of 'full' reflections  5923
Number of 'partial' reflections  2114
Total number of integrated reflections  7581
Total number of unique reflections  1049
Data completeness  99.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  128.5
Average Sigma(I)    2.8
Overall R-merge (linear)  0.537

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/