EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/04src0335

Report generated Apr 21, 2004; 08:37:56

Unit cell

15090 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)10.0688 +/- 0.0002
b (Angstrom)12.2400 +/- 0.0002
c (Angstrom)14.7799 +/- 0.0003
alpha (°) 90.000
beta (°)100.8999 +/- 0.0010
gamma (°) 90.000
Volume (A**3)1788.64 +/- 0.06
Mosaicity (°)0.3640 +/- 0.0010

Data collection


Total number of images collected379
Total exposure time12.5 hours
Data collection exposure time12.4 hours
Data collection wall-clock time13.0 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance40.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f161241.5° phi1.500°120 secondsYes
data collections02f42 63.0° omega1.500°120 secondsYes
data collections03f82123.0° omega1.500°120 secondsYes
data collections04f86129.0° omega1.500°120 secondsYes
Phi/Chii01f - i08f840 seconds

Scalepack Scaling

Deleted observations

Rejected   5
Zero sigma or profile test   2
Overload or incomplete profile 516
Sigma cutoff   9
High resolution limit   8

Final Data Set

Scale factor10.00
Number of 'full' reflections 16791
Number of 'partial' reflections  8546
Total number of integrated reflections 24622
Total number of unique reflections  4295
Data completeness  99.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   98.8
Average Sigma(I)    2.5
Overall R-merge (linear)  0.055

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/