EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src171

Report generated Apr 10, 2002; 10:10:02

Unit cell

13709 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) 10.6683 +/- 0.0003
b (Angstrom) 10.8869 +/- 0.0003
c (Angstrom) 29.9190 +/- 0.0008
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3) 3474.93 +/- 0.17
Mosaicity (°) 0.447 +/- 0.002

Data collection


Total number of images collected 176
Total exposure time 58.0 minutes
Data collection exposure time 56.6 minutes
Data collection wall-clock time 78.6 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 80mA
Crystal to detector distance 35.00 mm


Type Name # images Total
Per frame
per frame
Used in
data collection s01f 168 168.0° phi 1.000° 20 seconds Yes
Phi/Chi i01f - i08f 8 10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    8
Overload or incomplete profile  357
Sigma cutoff   34
High resolution limit    1

Final Data Set

Scale factor 10.00
Number of 'full' reflections   1183
Number of 'partial' reflections  26350
Total number of integrated reflections  15444
Total number of unique reflections   4453
Data completeness   99.2%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    15.5
Average Sigma(I)     1.4
Overall R-merge (linear)   0.075

Crystal Information

Collection Temperature   120 K
Crystal Size  0.20 x 0.15 x 0.10 
Crystal Colour  Colourless
Crystal Shape  Block


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/