EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src123

Report generated Mar 15, 2002; 09:48:44

Unit cell

18464 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) 11.6680 +/- 0.0003
b (Angstrom) 7.3261 +/- 0.0002
c (Angstrom) 15.5564 +/- 0.0005
alpha (°) 90.000
beta (°) 104.8633 +/- 0.0010
gamma (°) 90.000
Volume (A**3) 1285.28 +/- 0.06
Mosaicity (°) 0.761 +/- 0.002

Data collection

Summary

Total number of images collected 220
Total exposure time 19.8 minutes
Data collection exposure time 18.4 minutes
Data collection wall-clock time 45.8 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 70mA
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 181 181.0° phi 1.000° 5 seconds Yes
data collection s02f 31  31.0° omega 1.000° 5 seconds Yes
Phi/Chi i01f - i08f 8 10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    6
Overload or incomplete profile  442
Sigma cutoff    5
High resolution limit   97

Final Data Set

Scale factor 10.00
Number of 'full' reflections    226
Number of 'partial' reflections  22604
Total number of integrated reflections   9330
Total number of unique reflections   3155
Data completeness   99.9%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   187.8
Average Sigma(I)     8.3
Overall R-merge (linear)   0.089

Crystal Information

Collection Temperature   120 K
Crystal Size  0.25 x 0.20 x 0.10 
Crystal Colour  Orange
Crystal Shape  Block

 
 

SORTAV Absorption correction

Max Transmission Factor
0.44458 
Min Transmission Factor
0.37289 

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/