EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src400

Report generated Sep 20, 2000; 13:59:09

Unit cell

9444 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) 10.2730 +/- 0.0003
b (Angstrom) 16.4508 +/- 0.0005
c (Angstrom) 11.1879 +/- 0.0004
alpha (°) 90.000
beta (°) 96.5376 +/- 0.0017
gamma (°) 90.000
Volume (A**3) 1878.45 +/- 0.10
Mosaicity (°) 0.521 +/- 0.003

Data collection

Summary

Total number of images collected 117
Total exposure time 75.1 minutes
Data collection exposure time 73.0 minutes
Data collection wall-clock time 87.3 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50.00kV 70.00mA
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 54 108.0° omega 2.000° 40 seconds Yes
data collection s02f 55 110.0° omega 2.000° 40 seconds Yes

Final Data Set

Scale factor 10.00
Number of 'full' reflections   9034
Number of 'partial' reflections  13694
Total number of integrated reflections  14987
Total number of unique reflections   4313
Data completeness   97.0%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    32.7
Average Sigma(I)     1.9
Overall R-merge (linear)   0.076

Crystal Information

Collection Temperature   150 K
Crystal Size    0.3  x  0.1  x  0.05  
Crystal Colour    Dark red
Crystal Shape    Plate

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.057 
0.049 
Rw
0.135 
0.129 
Max Transmission Factor
0.956E+00 
Min Transmission Factor
0.801E+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/