EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src417

Report generated Sep 27, 2000; 14:29:27

Unit cell

14694 reflections with 2.91°<theta<30.51° (resolution between 7.00A and 0.70A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p1
a (Angstrom) 6.2157 +/- 0.0003
b (Angstrom) 9.6972 +/- 0.0005
c (Angstrom) 11.9210 +/- 0.0007
alpha (°) 89.140 +/- 0.002
beta (°) 79.648 +/- 0.002
gamma (°) 81.509 +/- 0.005
Volume (A**3) 699.04 +/- 0.06
Mosaicity (°) 1.157 +/- 0.004

Data collection

Summary

Total number of images collected 224
Total exposure time 110.8 minutes
Data collection exposure time 108.8 minutes
Data collection wall-clock time 136.7 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50.00kV 90.00mA
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 181 362.0° phi 2.000° 30 seconds Yes
data collection s02f 16  32.0° omega 2.000° 30 seconds Yes
data collection s03f 19  38.0° omega 2.000° 30 seconds Yes

Scaling

Deleted observations

Overload or incomplete profile  540
Sigma cutoff   19

Final Data Set

Scale factor 10.00
Number of 'full' reflections   1342
Number of 'partial' reflections  20760
Total number of integrated reflections  10337
Total number of unique reflections   3594
Data completeness   84.5%
Resolution range 7.00-0.70 A
Theta range 2.91°-30.51°
Average Intensity   109.2
Average Sigma(I)     5.8
Overall R-merge (linear)   0.054

Crystal Information

Collection Temperature   150 K
Crystal Size  0.2 x 0.12 x 0.12
Crystal Colour  colourless
Crystal Shape  prism

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.057 
0.056 
Rw
0.301 
0.301 
Max Transmission Factor
0.975E+00 
Min Transmission Factor
0.916E+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/