EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src666

Report generated Jul 07, 2001; 15:11:19

Unit cell

80824 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p222
a (Angstrom)19.1002 +/- 0.0002
b (Angstrom)21.7245 +/- 0.0003
c (Angstrom)29.1929 +/- 0.0004
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)12113.4 +/- 0.3
Mosaicity (°)0.5540 +/- 0.0010

Data collection

Summary

Total number of images collected378
Total exposure time437.1 minutes
Data collection exposure time433.0 minutes
Data collection wall-clock time479.1 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance50.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f113113.0° omega1.000°70 secondsYes
data collections02f149149.0° omega1.000°70 secondsYes
data collections03f108108.0° omega1.000°70 secondsYes
Phi/Chii01f - i08f830 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  30
Overload or incomplete profile2329
Sigma cutoff 161
High resolution limit  53

Final Data Set

Scale factor10.00
Number of 'full' reflections 35924
Number of 'partial' reflections108955
Total number of integrated reflections 72473
Total number of unique reflections 14856
Data completeness  99.5%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   18.4
Average Sigma(I)    1.7
Overall R-merge (linear)  0.239

Crystal Information

Collection Temperature   120 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.231
0.148
Rw
1.057
0.919
Max Transmission Factor
0.987 tba
Min Transmission Factor
0.265 tba

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/