EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00mau003

Report generated Sep 19, 2000; 09:17:45

Unit cell

3488 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) 6.72180 +/- 0.00010
b (Angstrom) 21.8533 +/- 0.0005
c (Angstrom) 6.9169 +/- 0.0002
alpha (°) 90.000
beta (°) 110.7858 +/- 0.0015
gamma (°) 90.000
Volume (A**3) 949.92 +/- 0.04
Mosaicity (°) 0.377 +/- 0.002

Data collection

Summary

Total number of images collected 125
Total exposure time 25.2 minutes
Data collection exposure time 23.8 minutes
Data collection wall-clock time 38.6 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50.00kV 55.00mA
Crystal to detector distance 30.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 74 111.0° omega 1.500° 12 seconds Yes
data collection s02f 43  64.5° omega 1.500° 12 seconds Yes

Scaling

Deleted observations

Overload or incomplete profile  163
Sigma cutoff   19

Final Data Set

Scale factor 10.00
Number of 'full' reflections   3268
Number of 'partial' reflections   4416
Total number of integrated reflections   5029
Total number of unique reflections   2187
Data completeness   97.5%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   391.5
Average Sigma(I)    13.3
Overall R-merge (linear)   0.078

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
0.093 
0.054 
Rw
0.105 
0.071 
Max Transmission Factor
0.389E+00 
Min Transmission Factor
0.248E+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/