EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src222

Report generated May 09, 2002; 14:43:18

Unit cell

37006 reflections with 2.91°<theta<22.99° (resolution between 7.00A and 0.91A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p2
a (Angstrom) 9.3727 +/- 0.0009
b (Angstrom) 19.1440 +/- 0.0015
c (Angstrom) 20.249 +/- 0.002
alpha (°) 90.000
beta (°) 78.586 +/- 0.003
gamma (°) 90.000
Volume (A**3) 3561.5 +/- 0.6
Mosaicity (°) 2.562 +/- 0.005

Data collection

Summary

Total number of images collected 190
Total exposure time 10.2 hours
Data collection exposure time 10.1 hours
Data collection wall-clock time 10.6 hours

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 85mA
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 182 364.0° phi 2.000° 200 seconds Yes
Phi/Chi i01f - i08f 8 25 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   74
Overload or incomplete profile 2649
Sigma cutoff  674
Low resolution limit  221
High resolution limit 11332

Final Data Set

Scale factor 10.00
Number of 'full' reflections      0
Number of 'partial' reflections  64241
Total number of integrated reflections   9969
Total number of unique reflections   2425
Data completeness   47.1%
Resolution range 7.00-0.91 A
Theta range 2.91°-22.99°
Average Intensity    48.8
Average Sigma(I)     2.1
Overall R-merge (linear)   0.054

Crystal Information

Collection Temperature   120 K
Crystal Size  0.32 x 0.01 x 0.005
Crystal Colour  colourless
Crystal Shape  needle

 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.01771 
Min Transmission Factor
0.96089 

 
 

SORTAV Absorption correction

Max Transmission Factor
1.01771 
Min Transmission Factor
0.96089 

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/