Summary report for Directory: home/ccd/k07019

Report generated Feb 14, 2007; 10:02:30

Unit cell

1688 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)7.7110 +/- 0.0002
b (Angstrom)8.6597 +/- 0.0002
c (Angstrom) 10.8032 +/- 0.0002
alpha (°) 90.000
beta (°)102.9843 +/- 0.0013
gamma (°) 90.000
Volume (A**3)702.94 +/- 0.03
Mosaicity (°)0.458 +/- 0.002

Data collection


Total number of images collected254
Total exposure time83.9 minutes
Data collection exposure time82.2 minutes
Data collection wall-clock time104.5 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°20 secondsYes
data collections02f52104.0° omega2.000°20 secondsYes
data collections03f64128.0° omega2.000°20 secondsYes
data collections04f64128.0° omega2.000°20 secondsYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test   3
Overload or incomplete profile 164
High resolution limit  31

Final Data Set

Scale factor range9.69-10.78
Number of 'full' reflections  5564
Number of 'partial' reflections  6088
Total number of integrated reflections  8320
Total number of unique reflections  1704
Data completeness 100.0%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity   99.3
Average Sigma(I)    3.0
Overall R-merge (linear)  0.037

Nonius Collect software