EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/03src0702s

Report generated Oct 28, 2003; 09:15:53

Unit cell

19233 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)11.4908 +/- 0.0002
b (Angstrom)11.8177 +/- 0.0002
c (Angstrom)15.3313 +/- 0.0003
alpha (°)76.2179 +/- 0.0007
beta (°)76.8176 +/- 0.0006
gamma (°)81.5758 +/- 0.0013
Volume (A**3)1959.31 +/- 0.06
Mosaicity (°)0.4130 +/- 0.0010

Data collection

Summary

Total number of images collected350
Total exposure time13.4 hours
Data collection exposure time13.3 hours
Data collection wall-clock time14.3 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f-a115230.0° phi2.000°140 secondsNo
data collections01f-b56112.0° phi2.000°140 secondsNo
data collections02f17 34.0° omega2.000°140 secondsYes
data collections03f16 32.0° omega2.000°140 secondsYes
data collections04f28 56.0° omega2.000°140 secondsYes
data collections05f27 54.0° omega2.000°140 secondsYes
data collections06f29 58.0° omega2.000°140 secondsYes
data collections07f27 54.0° omega2.000°140 secondsYes
data collections08f27 54.0° omega2.000°140 secondsYes
Phi/Chii01f - i08f840 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  34
Overload or incomplete profile 759
Sigma cutoff  76
High resolution limit   5

Final Data Set

Scale factor10.00
Number of 'full' reflections 16312
Number of 'partial' reflections 39036
Total number of integrated reflections 39285
Total number of unique reflections  8993
Data completeness  99.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   28.3
Average Sigma(I)    1.6
Overall R-merge (linear)  0.091

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
1.01366
Min Transmission Factor
0.97755
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/