EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src618

Report generated Jul 19, 2001; 13:41:59

Unit cell

8404 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)10.6895 +/- 0.0003
b (Angstrom)13.4060 +/- 0.0005
c (Angstrom)13.6885 +/- 0.0006
alpha (°)93.628 +/- 0.002
beta (°)93.588 +/- 0.002
gamma (°)113.060 +/- 0.002
Volume (A**3)1793.08 +/- 0.12
Mosaicity (°)0.540 +/- 0.004

Data collection

Summary

Total number of images collected112
Total exposure time72.4 minutes
Data collection exposure time69.7 minutes
Data collection wall-clock time85.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 90mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f55110.0° omega2.000°40 secondsYes
data collections02f49 98.0° omega2.000°40 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 234
Sigma cutoff  20
High resolution limit  68

Final Data Set

Scale factor10.00
Number of 'full' reflections  7696
Number of 'partial' reflections 12160
Total number of integrated reflections 13195
Total number of unique reflections  6649
Data completeness  94.8%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   18.2
Average Sigma(I)    2.0
Overall R-merge (linear)  0.063

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
0.045
0.043
Rw
0.100
0.099
Max Transmission Factor
0.958 tba
Min Transmission Factor
0.911 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/