EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/04src0196

Report generated Mar 09, 2004; 16:32:31

Unit cell

56191 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)12.7557 +/- 0.0003
b (Angstrom)17.2516 +/- 0.0003
c (Angstrom)22.9919 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)5059.51 +/- 0.18
Mosaicity (°)0.5990 +/- 0.0010

Data collection


Total number of images collected339
Total exposure time140.5 minutes
Data collection exposure time139.1 minutes
Data collection wall-clock time164.9 minutes

Experimental Conditions

Wavelength0.71073 A
Cryostat setting120.00K
Crystal to detector distance40.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f170170.0° phi1.000°25 secondsYes
data collections02f32 32.0° omega1.000°25 secondsYes
data collections03f129129.0° omega1.000°25 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected  68
Zero sigma or profile test  49
Overload or incomplete profile2330
Sigma cutoff 128
Low resolution limit  13
High resolution limit 390

Final Data Set

Scale factor10.00
Number of 'full' reflections 10848
Number of 'partial' reflections 32459
Total number of integrated reflections 40480
Total number of unique reflections  6382
Data completeness 100.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   65.6
Average Sigma(I)    2.3
Overall R-merge (linear)  0.257

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/