EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src326

Report generated Apr 04, 2001; 16:34:47

Unit cell

41721 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)11.0240 +/- 0.0006
b (Angstrom)12.5301 +/- 0.0008
c (Angstrom)21.1630 +/- 0.0014
alpha (°)90.023 +/- 0.002
beta (°)96.560 +/- 0.002
gamma (°)89.961 +/- 0.003
Volume (A**3)2904.1 +/- 0.3
Mosaicity (°)2.077 +/- 0.004

Data collection

Summary

Total number of images collected243
Total exposure time64.9 minutes
Data collection exposure time63.5 minutes
Data collection wall-clock time95.4 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance40.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f114182.4° phi1.600°16 secondsYes
data collections02f29 46.4° omega1.600°16 secondsYes
data collections03f33 52.8° omega1.600°16 secondsYes
data collections04f59 94.4° omega1.600°16 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test  30
Overload or incomplete profile2035
Sigma cutoff 169
High resolution limit 184

Final Data Set

Scale factor10.00
Number of 'full' reflections     0
Number of 'partial' reflections 60867
Total number of integrated reflections 13633
Total number of unique reflections  8318
Data completeness  62.6%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   74.4
Average Sigma(I)    6.1
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
0.099
0.063
Rw
0.114
0.087
Max Transmission Factor
0.880E+00
Min Transmission Factor
0.473E+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/