EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src791

Report generated Aug 31, 2001; 12:18:45

Unit cell

23992 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom)10.0902 +/- 0.0002
b (Angstrom)16.9073 +/- 0.0003
c (Angstrom)28.4041 +/- 0.0007
alpha (°)97.3065 +/- 0.0008
beta (°)93.5055 +/- 0.0007
gamma (°)106.5052 +/- 0.0012
Volume (A**3)4584.12 +/- 0.17
Mosaicity (°)0.354 +/- 0.002

Data collection

Summary

Total number of images collected311
Total exposure time93.2 minutes
Data collection exposure time91.7 minutes
Data collection wall-clock time132.1 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance40.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f152182.4° phi1.200°18 secondsYes
data collections02f44 52.8° omega1.200°18 secondsYes
data collections03f106127.2° omega1.200°18 secondsYes
Phi/Chii01f - i01f110 seconds
Phi/Chij01f - j08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  21
Overload or incomplete profile 853
Sigma cutoff  54
High resolution limit  36

Final Data Set

Scale factor10.00
Number of 'full' reflections 22852
Number of 'partial' reflections 37437
Total number of integrated reflections 39677
Total number of unique reflections 17422
Data completeness  96.6%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity    7.1
Average Sigma(I)    1.5
Overall R-merge (linear)  0.096

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
0.079
0.078
Rw
1.943
1.948
Max Transmission Factor
0.966 tba
Min Transmission Factor
0.927 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/