EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0783

Report generated Nov 24, 2003; 13:22:43

Unit cell

35576 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)14.5057 +/- 0.0003
b (Angstrom)11.5900 +/- 0.0003
c (Angstrom)26.1766 +/- 0.0006
alpha (°) 90.000
beta (°)102.3039 +/- 0.0009
gamma (°) 90.000
Volume (A**3)4299.76 +/- 0.17
Mosaicity (°)0.4630 +/- 0.0010

Data collection


Total number of images collected435
Total exposure time87.9 minutes
Data collection exposure time86.7 minutes
Data collection wall-clock time124.6 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance50.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f99148.5° omega1.500°12 secondsYes
data collections02f97145.5° omega1.500°12 secondsYes
data collections03f99148.5° omega1.500°12 secondsYes
data collections04f66 99.0° omega1.500°12 secondsYes
data collections05f65 97.5° omega1.500°12 secondsYes
Phi/Chii01f - i09f98 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  16
Overload or incomplete profile1626
Sigma cutoff  16
High resolution limit  77

Final Data Set

Scale factor10.00
Number of 'full' reflections 32814
Number of 'partial' reflections 21228
Total number of integrated reflections 51587
Total number of unique reflections 10296
Data completeness  99.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   52.2
Average Sigma(I)    2.0
Overall R-merge (linear)  0.100

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/