EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0364

Report generated Jun 20, 2003; 09:04:59

Unit cell

11050 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)5.9345 +/- 0.0004
b (Angstrom)12.9797 +/- 0.0010
c (Angstrom)10.4341 +/- 0.0009
alpha (°) 90.000
beta (°)104.696 +/- 0.003
gamma (°) 90.000
Volume (A**3)777.43 +/- 0.10
Mosaicity (°)1.100 +/- 0.006

Data collection


Total number of images collected374
Total exposure time9.3 hours
Data collection exposure time9.2 hours
Data collection wall-clock time9.7 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f223223.0° phi1.000°90 secondsYes
data collections02f46 46.0° omega1.000°90 secondsYes
data collections03f97 97.0° omega1.000°90 secondsNo
Phi/Chii01f - i08f850 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 182
Sigma cutoff  20
High resolution limit  49

Final Data Set

Scale factor10.00
Number of 'full' reflections   456
Number of 'partial' reflections 15838
Total number of integrated reflections  2827
Total number of unique reflections  1491
Data completeness  81.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   94.4
Average Sigma(I)    8.5
Overall R-merge (linear)  0.132

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/