EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam037

Report generated Jul 31, 2000; 12:22:16

Unit cell

2346 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)6.5117 +/- 0.0002
b (Angstrom)7.9405 +/- 0.0002
c (Angstrom)11.2128 +/- 0.0005
alpha (°)75.6675 +/- 0.0011
beta (°)86.6047 +/- 0.0013
gamma (°)75.932 +/- 0.002
Volume (A**3)544.88 +/- 0.03
Mosaicity (°)0.377 +/- 0.003

Data collection

Summary

Total number of images collected120
Total exposure time31.6 minutes
Data collection exposure time30.3 minutes
Data collection wall-clock time44.5 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 50.00mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f91182.0° phi2.000°16 secondsYes
data collections02f21 42.0° omega2.000°16 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 130
Sigma cutoff  11
High resolution limit   2

Final Data Set

Scale factor10.00
Number of 'full' reflections  3278
Number of 'partial' reflections  2994
Total number of integrated reflections  4559
Total number of unique reflections  2144
Data completeness  85.7%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  184.1
Average Sigma(I)    6.6
Overall R-merge (linear)  0.040

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
0.023
0.019
Rw
0.043
0.040
Max Transmission Factor
0.988E+00
Min Transmission Factor
0.880E+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/