EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot033

Report generated Apr 05, 2002; 16:13:50

Unit cell

8192 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) 9.4824 +/- 0.0002
b (Angstrom) 22.6655 +/- 0.0006
c (Angstrom) 10.0368 +/- 0.0003
alpha (°) 90.000
beta (°) 116.1401 +/- 0.0013
gamma (°) 90.000
Volume (A**3) 1936.51 +/- 0.09
Mosaicity (°) 0.567 +/- 0.003

Data collection

Summary

Total number of images collected 134
Total exposure time 22.1 minutes
Data collection exposure time 21.4 minutes
Data collection wall-clock time 36.9 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 55mA
Crystal to detector distance 35.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 126 252.0° phi 2.000° 10 seconds Yes
Phi/Chi i01f - i08f 8 5 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile  284
Sigma cutoff   25
High resolution limit    2

Final Data Set

Scale factor 10.00
Number of 'full' reflections   1816
Number of 'partial' reflections  16945
Total number of integrated reflections  12401
Total number of unique reflections   4463
Data completeness   97.4%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    63.1
Average Sigma(I)     3.0
Overall R-merge (linear)   0.082

Crystal Information

Collection Temperature   120 K
Crystal Size  0.34 x 0.18 x 0.1
Crystal Colour  colourless
Crystal Shape  block

 
 

SORTAV Absorption correction

Max Transmission Factor
1.12167 
Min Transmission Factor
0.86480 

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/