EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot013

Report generated Feb 21, 2001; 15:44:14

Unit cell

14078 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		c2
a (Angstrom)25.5294 +/- 0.0005
b (Angstrom)18.9718 +/- 0.0005
c (Angstrom)9.7130 +/- 0.0002
alpha (°) 90.000
beta (°)103.111 +/- 0.002
gamma (°) 90.000
Volume (A**3)4581.76 +/- 0.18
Mosaicity (°)0.474 +/- 0.002

Data collection

Summary

Total number of images collected157
Total exposure time41.6 minutes
Data collection exposure time40.3 minutes
Data collection wall-clock time58.5 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 90.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f131262.0° phi2.000°16 secondsYes
data collections02f18 36.0° omega2.000°16 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 454
Sigma cutoff  27
High resolution limit   9

Final Data Set

Scale factor10.00
Number of 'full' reflections  4321
Number of 'partial' reflections 29913
Total number of integrated reflections 24166
Total number of unique reflections  5345
Data completeness  98.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   31.5
Average Sigma(I)    1.8
Overall R-merge (linear)  0.139

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
0.133
0.103
Rw
0.457
0.437
Max Transmission Factor
0.987E+00
Min Transmission Factor
0.633E+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/