EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src404

Report generated Sep 20, 2000; 07:47:38

Unit cell

10967 reflections with 2.91°<theta<43.11° (resolution between 7.00A and 0.52A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p2
a (Angstrom) 10.8189 +/- 0.0002
b (Angstrom) 10.8238 +/- 0.0002
c (Angstrom) 16.4884 +/- 0.0003
alpha (°) 90.000
beta (°) 108.8958 +/- 0.0008
gamma (°) 90.000
Volume (A**3) 1826.76 +/- 0.06
Mosaicity (°) 0.338 +/- 0.002

Data collection

Summary

Total number of images collected 193
Total exposure time 63.7 minutes
Data collection exposure time 62.3 minutes
Data collection wall-clock time 84.1 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50.00kV 80.00mA
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 95  95.0° omega 1.000° 20 seconds Yes
data collection s02f 90  90.0° omega 1.000° 20 seconds Yes

Final Data Set

Scale factor 10.00
Number of 'full' reflections   6712
Number of 'partial' reflections  14155
Total number of integrated reflections  12963
Total number of unique reflections   4963
Data completeness   35.2%
Resolution range 7.00-0.52 A
Theta range 2.91°-43.11°
Average Intensity    58.3
Average Sigma(I)     3.6
Overall R-merge (linear)   0.060

Crystal Information

Collection Temperature    150 K
Crystal Size    0.2 x 0.2 x 0.1 
Crystal Colour    Colourless
Crystal Shape    Block
 

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.075 
0.061 
Rw
0.092 
0.082 
Max Transmission Factor
0.937E+00 
Min Transmission Factor
0.828E+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/