EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/04src0195

Report generated Mar 08, 2004; 16:56:41

Unit cell

64114 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)12.5488 +/- 0.0002
b (Angstrom)17.5491 +/- 0.0003
c (Angstrom)22.8376 +/- 0.0004
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)5029.30 +/- 0.15
Mosaicity (°)0.6300 +/- 0.0010

Data collection


Total number of images collected304
Total exposure time51.1 minutes
Data collection exposure time50.4 minutes
Data collection wall-clock time73.8 minutes

Experimental Conditions

Wavelength0.71073 A
Cryostat setting120.00K
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f186186.0° phi1.000°10 secondsYes
data collections02f110110.0° omega1.000°10 secondsYes
Phi/Chii01f - i08f85 seconds

Scalepack Scaling

Deleted observations

Rejected  64
Zero sigma or profile test  11
Overload or incomplete profile2094
Sigma cutoff  76
High resolution limit 169

Final Data Set

Scale factor10.00
Number of 'full' reflections  9907
Number of 'partial' reflections 35490
Total number of integrated reflections 42720
Total number of unique reflections  6344
Data completeness  99.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   83.5
Average Sigma(I)    2.5
Overall R-merge (linear)  0.099

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/