EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src392

Report generated Jun 07, 2002; 15:30:27

Unit cell

8005 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) 8.2682 +/- 0.0002
b (Angstrom) 13.1798 +/- 0.0004
c (Angstrom) 16.1482 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3) 1759.72 +/- 0.09
Mosaicity (°) 0.569 +/- 0.002

Data collection


Total number of images collected 96
Total exposure time 45.7 minutes
Data collection exposure time 44.3 minutes
Data collection wall-clock time 56.8 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 75mA
Crystal to detector distance 30.00 mm


Type Name # images Total
Per frame
per frame
Used in
data collection s01f 88 176.0° phi 2.000° 30 seconds Yes
Phi/Chi i01f - i08f 8 10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    6
Overload or incomplete profile  213
Sigma cutoff   20
High resolution limit    1

Final Data Set

Scale factor 10.00
Number of 'full' reflections   1395
Number of 'partial' reflections  14400
Total number of integrated reflections  10606
Total number of unique reflections   2319
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    65.3
Average Sigma(I)     2.4
Overall R-merge (linear)   0.057

Crystal Information

Collection Temperature   120 K
Crystal Size  0.24 x 0.12 x 0.03
Crystal Colour  colourless
Crystal Shape  plate


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/