EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src267

Report generated Mar 19, 2001; 18:22:01

Unit cell

4841 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)31.7811 +/- 0.0010
b (Angstrom)4.52810 +/- 0.00010
c (Angstrom)14.8008 +/- 0.0006
alpha (°) 90.000
beta (°)99.8136 +/- 0.0011
gamma (°) 90.000
Volume (A**3)2098.79 +/- 0.12
Mosaicity (°)0.460 +/- 0.002

Data collection

Summary

Total number of images collected112
Total exposure time36.4 minutes
Data collection exposure time35.0 minutes
Data collection wall-clock time47.6 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 80.00mA
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 collections02f13 26.0° omega2.000°20 secondsYes

Scaling

Deleted observations

Overload or incomplete profile 154
Sigma cutoff   6
High resolution limit   4

Final Data Set

Scale factor10.00
Number of 'full' reflections  5202
Number of 'partial' reflections  5966
Total number of integrated reflections  7852
Total number of unique reflections  2547
Data completeness  94.4%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  169.2
Average Sigma(I)    6.3
Overall R-merge (linear)  0.063

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
0.070
0.052
Rw
0.097
0.080
Max Transmission Factor
0.790E+00
Min Transmission Factor
0.593E+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/