Summary report for Directory: home/ccd/k03229

Report generated Oct 28, 2003; 12:51:19

Unit cell

1866 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)5.2721 +/- 0.0002
b (Angstrom)10.1134 +/- 0.0003
c (Angstrom)14.9346 +/- 0.0006
alpha (°) 90.000
beta (°)98.2219 +/- 0.0014
gamma (°) 90.000
Volume (A**3)788.11 +/- 0.05
Mosaicity (°)0.544 +/- 0.003

Data collection


Total number of images collected254
Total exposure time165.2 minutes
Data collection exposure time163.5 minutes
Data collection wall-clock time188.8 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 30mA
Crystal to detector distance40.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° omega1.000°10 secondsNo
data collections01f64128.0° omega2.000°40 secondsYes
data collections02f64128.0° omega2.000°40 secondsYes
data collections03f64128.0° omega2.000°40 secondsYes
data collections04f52104.0° omega2.000°40 secondsYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 225
Sigma cutoff  26
High resolution limit   3

Final Data Set

Scale factor range9.50-10.26
Number of 'full' reflections  5681
Number of 'partial' reflections  8241
Total number of integrated reflections  9389
Total number of unique reflections  1908
Data completeness  99.7%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity   82.2
Average Sigma(I)    2.8
Overall R-merge (linear)  0.037

Nonius Collect software