EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot092

Report generated Jul 03, 2001; 10:22:59

Unit cell

12614 reflections with 2.91°<theta<27.10° (resolution between 7.00A and 0.78A) were used for unit cell refinement

Symmetry used
in scalepack
p2
a (Angstrom)9.6860 +/- 0.0006
b (Angstrom)18.6429 +/- 0.0014
c (Angstrom)15.5603 +/- 0.0012
alpha (°) 90.000
beta (°)104.503 +/- 0.004
gamma (°) 90.000
Volume (A**3)2720.3 +/- 0.3
Mosaicity (°)0.946 +/- 0.006

Data collection

Summary

Total number of images collected92
Total exposure time87.0 minutes
Data collection exposure time84.3 minutes
Data collection wall-clock time92.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 80mA
Crystal to detector distance30.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f84252.0° phi3.000°60 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 475
Sigma cutoff  66

Final Data Set

Scale factor10.00
Number of 'full' reflections  2998
Number of 'partial' reflections 34496
Total number of integrated reflections 22839
Total number of unique reflections  6117
Data completeness  98.1%
Resolution range7.00-0.78 A
Theta range2.91°-27.10°
Average Intensity    7.0
Average Sigma(I)    1.3
Overall R-merge (linear)  0.208

Crystal Information

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

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.137
0.135
Rw
0.792
0.811
Max Transmission Factor
0.792. A(
Min Transmission Factor
0.792. A(

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/