EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0477

Report generated Jul 30, 2003; 15:52:40

Unit cell

22380 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)7.6881 +/- 0.0006
b (Angstrom)14.3686 +/- 0.0010
c (Angstrom)15.2188 +/- 0.0013
alpha (°) 90.000
beta (°)100.255 +/- 0.004
gamma (°) 90.000
Volume (A**3)1654.3 +/- 0.2
Mosaicity (°)1.136 +/- 0.004

Data collection


Total number of images collected178
Total exposure time173.3 minutes
Data collection exposure time170.6 minutes
Data collection wall-clock time189.6 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f118236.0° phi2.000°60 secondsYes
data collections02f52104.0° omega2.000°60 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Rejected  15
Zero sigma or profile test   5
Overload or incomplete profile 560
Sigma cutoff   6
High resolution limit   4

Final Data Set

Scale factor10.00
Number of 'full' reflections  5667
Number of 'partial' reflections 15286
Total number of integrated reflections 19980
Total number of unique reflections  3930
Data completeness  99.3%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   11.1
Average Sigma(I)    1.0
Overall R-merge (linear)  0.107

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/