EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0622

Report generated Nov 05, 2003; 17:10:53

Unit cell

71942 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)12.66550 +/- 0.00010
b (Angstrom)26.0651 +/- 0.0004
c (Angstrom)24.2391 +/- 0.0003
alpha (°) 90.000
beta (°)100.2220 +/- 0.0007
gamma (°) 90.000
Volume (A**3)7874.98 +/- 0.17
Mosaicity (°)0.3820 +/- 0.0010

Data collection


Total number of images collected391
Total exposure time117.7 minutes
Data collection exposure time116.3 minutes
Data collection wall-clock time150.4 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f210252.0° phi1.200°18 secondsYes
data collections02f27 32.4° omega1.200°18 secondsYes
data collections03f46 55.2° omega1.200°18 secondsYes
data collections04f100120.0° omega1.200°18 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected  62
Zero sigma or profile test  18
Overload or incomplete profile2956
Sigma cutoff  13
High resolution limit  62

Final Data Set

Scale factor10.00
Number of 'full' reflections 60793
Number of 'partial' reflections 48605
Total number of integrated reflections100311
Total number of unique reflections 18432
Data completeness 100.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   12.1
Average Sigma(I)    0.9
Overall R-merge (linear)  0.094

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/