EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src413

Report generated Jun 17, 2002; 16:25:31

Unit cell

8163 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p2
a (Angstrom) 11.8293 +/- 0.0002
b (Angstrom) 10.3312 +/- 0.0002
c (Angstrom) 21.6318 +/- 0.0005
alpha (°) 90.000
beta (°) 100.2028 +/- 0.0008
gamma (°) 90.000
Volume (A**3) 2601.84 +/- 0.09
Mosaicity (°) 0.358 +/- 0.002

Data collection

Summary

Total number of images collected 118
Total exposure time 67.7 minutes
Data collection exposure time 66.4 minutes
Data collection wall-clock time 80.5 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 60mA
Crystal to detector distance 30.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 110 220.0° phi 2.000° 36 seconds Yes
Phi/Chi i01f - i08f 8 10 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile  389
Sigma cutoff   98
Low resolution limit    1
High resolution limit   33

Final Data Set

Scale factor 10.00
Number of 'full' reflections   2439
Number of 'partial' reflections  23973
Total number of integrated reflections  19868
Total number of unique reflections   6189
Data completeness   98.4%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    46.6
Average Sigma(I)     2.0
Overall R-merge (linear)   0.040

Crystal Information

Collection Temperature   120 K
Crystal Size  0.26 x 0.2 x 0.07
Crystal Colour  colourless
Crystal Shape  plate

 
 

SORTAV Absorption correction

Max Transmission Factor
0.98323 
Min Transmission Factor
0.96497 

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/