EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src003

Report generated Jan 15, 2001; 15:15:15

Unit cell

31240 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)21.0715 +/- 0.0003
b (Angstrom)8.19620 +/- 0.00010
c (Angstrom)35.2981 +/- 0.0007
alpha (°) 90.000
beta (°)95.2189 +/- 0.0006
gamma (°) 90.000
Volume (A**3)6070.93 +/- 0.17
Mosaicity (°)0.3910 +/- 0.0010

Data collection

Summary

Total number of images collected365
Total exposure time62.1 minutes
Data collection exposure time60.7 minutes
Data collection wall-clock time102.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 70.00mA
Crystal to detector distance50.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f283283.0° phi1.000°10 secondsYes
data collections02f74 74.0° omega1.000°10 secondsYes

Scaling

Deleted observations

Zero sigma or profile test  18
Overload or incomplete profile 758
Sigma cutoff  41
High resolution limit  37

Final Data Set

Scale factor10.00
Number of 'full' reflections  7641
Number of 'partial' reflections 57535
Total number of integrated reflections 40654
Total number of unique reflections 14546
Data completeness  97.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   16.8
Average Sigma(I)    2.0
Overall R-merge (linear)  0.115

Crystal Information

Collection Temperature   150 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.104
0.101
Rw
1.738
1.746
Max Transmission Factor
0.886E+00
Min Transmission Factor
0.814E+00
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/