EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot130

Report generated Nov 07, 2002; 18:09:18

Unit cell

43544 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom) 11.9581 +/- 0.0002
b (Angstrom) 23.1520 +/- 0.0003
c (Angstrom) 23.5487 +/- 0.0004
alpha (°) 79.2233 +/- 0.0005
beta (°) 82.9653 +/- 0.0006
gamma (°) 75.4487 +/- 0.0007
Volume (A**3) 6179.56 +/- 0.17
Mosaicity (°) 0.5230 +/- 0.0010

Data collection

Summary

Total number of images collected 294
Total exposure time 58.9 minutes
Data collection exposure time 58.2 minutes
Data collection wall-clock time 99.1 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 90mA
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 242 363.0° phi 1.500° 12 seconds Yes
data collection s02f 22  33.0° omega 1.500° 12 seconds Yes
data collection s03f 22  33.0° omega 1.500° 12 seconds Yes
Phi/Chi i01f - i08f 8

5 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   19
Overload or incomplete profile 2472
Sigma cutoff  636
High resolution limit  286

Final Data Set

Scale factor 10.00
Number of 'full' reflections  13345
Number of 'partial' reflections  94254
Total number of integrated reflections  61593
Total number of unique reflections  25725
Data completeness   91.2%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    32.7
Average Sigma(I)     2.4
Overall R-merge (linear)   0.095

Crystal Information

Collection Temperature   120 K
Crystal Size  0.6 x 0.4 x 0.18 
Crystal Colour  colourless
Crystal Shape  block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.14186
Min Transmission Factor
0.82300

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/