EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src242

Report generated May 10, 2002; 15:52:27

Unit cell

14232 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) 13.8529 +/- 0.0004
b (Angstrom) 12.6614 +/- 0.0004
c (Angstrom) 16.3898 +/- 0.0004
alpha (°) 90.000
beta (°) 105.9057 +/- 0.0018
gamma (°) 90.000
Volume (A**3) 2764.66 +/- 0.14
Mosaicity (°) 0.398 +/- 0.002

Data collection

Summary

Total number of images collected 187
Total exposure time 92.9 minutes
Data collection exposure time 90.2 minutes
Data collection wall-clock time 116.1 minutes

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 121 181.5° phi 1.500° 30 seconds Yes
data collection s02f 27  40.5° omega 1.500° 30 seconds Yes
data collection s03f 31  46.5° omega 1.500° 30 seconds Yes
Phi/Chi i01f - i08f 8 20 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    7
Overload or incomplete profile  496
Sigma cutoff   48
High resolution limit    5

Final Data Set

Scale factor 10.00
Number of 'full' reflections   7377
Number of 'partial' reflections  31476
Total number of integrated reflections  26502
Total number of unique reflections   6628
Data completeness   99.8%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity     7.4
Average Sigma(I)     1.0
Overall R-merge (linear)   0.121

Crystal Information

Collection Temperature   120 K
Crystal Size  0.10 x 0.08 x 0.02 
Crystal Colour  Yellow
Crystal Shape  Plate

 
 

SORTAV Absorption correction

Max Transmission Factor
0.68173 
Min Transmission Factor
0.62723 

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/