EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src054

Report generated Jan 29, 2001; 17:05:07

Unit cell

32397 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p1
a (Angstrom) 9.7364 +/- 0.0005
b (Angstrom) 13.1488 +/- 0.0006
c (Angstrom) 15.9927 +/- 0.0008
alpha (°) 90.416 +/- 0.002
beta (°) 99.760 +/- 0.002
gamma (°) 91.453 +/- 0.002
Volume (A**3) 2016.99 +/- 0.17
Mosaicity (°) 1.259 +/- 0.004

Data collection

Summary

Total number of images collected 180
Total exposure time 146.0 minutes
Data collection exposure time 143.9 minutes
Data collection wall-clock time 169.5 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 145 362.5° phi 2.500° 50 seconds Yes
data collection s02f 13  32.5° omega 2.500° 50 seconds Yes
data collection s03f 14  35.0° omega 2.500° 50 seconds Yes

Scaling

Deleted observations

Zero sigma or profile test    5
Overload or incomplete profile  745
Sigma cutoff  116
High resolution limit  131

Final Data Set

Scale factor 10.00
Number of 'full' reflections   4920
Number of 'partial' reflections  50948
Total number of integrated reflections  29688
Total number of unique reflections   8967
Data completeness   97.6%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    14.5
Average Sigma(I)     1.7
Overall R-merge (linear)   0.098

Crystal Information

Collection Temperature   150 K
Crystal Size  0.08 x 0.05 x 0.03
Crystal Colour  colourless
Crystal Shape  block

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.061 
0.060 
Rw
0.230 
0.231 
Max Transmission Factor
0.965E+00 
Min Transmission Factor
0.907E+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/