EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/04slh0004/04slh0004_292.4

Report generated Jun 18, 2004; 17:51:05

Unit cell

826 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)10.6478 +/- 0.0006
b (Angstrom)13.4669 +/- 0.0008
c (Angstrom)8.8467 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)1268.55 +/- 0.13
Mosaicity (°)0.617 +/- 0.003

Data collection


Total number of images collected371
Total exposure time63.1 minutes
Data collection exposure time61.8 minutes
Data collection wall-clock time91.3 minutes

Experimental Conditions

Wavelength0.71073 A
Cryostat setting292.00K
Crystal to detector distance45.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f363363.0° phi1.000°10 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected 222
Overload or incomplete profile 168
Sigma cutoff   1
High resolution limit  43

Final Data Set

Scale factor range6.89-10.01
Number of 'full' reflections  1181
Number of 'partial' reflections  3685
Total number of integrated reflections  4706
Total number of unique reflections   840
Data completeness  99.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  172.3
Average Sigma(I)    3.9
Overall R-merge (linear)  0.049

Nonius Collect software