EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src963

Report generated Dec 05, 2001; 11:04:37

Unit cell

15403 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)14.3683 +/- 0.0003
b (Angstrom)18.0913 +/- 0.0004
c (Angstrom)18.3397 +/- 0.0004
alpha (°)106.2594 +/- 0.0011
beta (°)109.9197 +/- 0.0011
gamma (°)101.9076 +/- 0.0008
Volume (A**3)4055.21 +/- 0.16
Mosaicity (°)0.432 +/- 0.002

Data collection


Total number of images collected205
Total exposure time41.5 minutes
Data collection exposure time40.1 minutes
Data collection wall-clock time64.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 65mA
Crystal to detector distance40.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°12 secondsYes
data collections02f16 32.0° omega2.000°12 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 751
Sigma cutoff  17
High resolution limit  81

Final Data Set

Scale factor10.00
Number of 'full' reflections  7526
Number of 'partial' reflections 42697
Total number of integrated reflections 36011
Total number of unique reflections 17057
Data completeness  92.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   17.3
Average Sigma(I)    2.1
Overall R-merge (linear)  0.074

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/