EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01cce003

Report generated Jan 18, 2001; 15:45:16

Unit cell

9423 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)12.3362 +/- 0.0004
b (Angstrom)13.6078 +/- 0.0005
c (Angstrom)12.6651 +/- 0.0006
alpha (°) 90.000
beta (°)95.8067 +/- 0.0013
gamma (°) 90.000
Volume (A**3)2115.16 +/- 0.14
Mosaicity (°)0.544 +/- 0.003

Data collection

Summary

Total number of images collected117
Total exposure time38.1 minutes
Data collection exposure time36.7 minutes
Data collection wall-clock time50.6 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 collections01f91182.0° phi2.000°20 secondsYes
data collections02f18 36.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   2
Overload or incomplete profile 441
Sigma cutoff  32

Final Data Set

Scale factor10.00
Number of 'full' reflections  3534
Number of 'partial' reflections 21463
Total number of integrated reflections 16845
Total number of unique reflections  4651
Data completeness  92.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   24.2
Average Sigma(I)    1.8
Overall R-merge (linear)  0.098

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
0.065
0.049
Rw
0.350
0.345
Max Transmission Factor
0.985E+00
Min Transmission Factor
0.730E+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/