EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0649

Report generated Nov 04, 2003; 16:43:10

Unit cell

113552 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)12.6875 +/- 0.0015
b (Angstrom)14.370 +/- 0.002
c (Angstrom)15.5827 +/- 0.0017
alpha (°)104.997 +/- 0.006
beta (°)89.999 +/- 0.008
gamma (°)116.201 +/- 0.006
Volume (A**3)2440.9 +/- 0.5
Mosaicity (°)3.218 +/- 0.004

Data collection


Total number of images collected262
Total exposure time274.5 minutes
Data collection exposure time271.8 minutes
Data collection wall-clock time5.2 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°64 secondsYes
data collections02f17 34.0° omega2.000°64 secondsYes
data collections03f17 34.0° omega2.000°64 secondsYes
data collections04f23 46.0° omega2.000°64 secondsYes
data collections05f16 32.0° omega2.000°64 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Rejected  48
Zero sigma or profile test  14
Overload or incomplete profile2210
Sigma cutoff  80
High resolution limit 165

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 43247
Total number of integrated reflections 36948
Total number of unique reflections 10588
Data completeness  95.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   20.4
Average Sigma(I)    2.4
Overall R-merge (linear)  0.101

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/