EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src002

Report generated Jan 15, 2001; 13:06:10

Unit cell

12912 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) 11.6282 +/- 0.0002
b (Angstrom) 16.9109 +/- 0.0003
c (Angstrom) 17.5143 +/- 0.0004
alpha (°) 90.000
beta (°) 94.9183 +/- 0.0006
gamma (°) 90.000
Volume (A**3) 3431.39 +/- 0.12
Mosaicity (°) 0.4020 +/- 0.0010

Data collection

Summary

Total number of images collected 112
Total exposure time 36.4 minutes
Data collection exposure time 35.0 minutes
Data collection wall-clock time 47.9 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 91 182.0° phi 2.000° 20 seconds Yes
data collection s02f 13  26.0° omega 2.000° 20 seconds Yes

Scaling

Deleted observations

Overload or incomplete profile  455
Sigma cutoff   42
High resolution limit    2

Final Data Set

Scale factor 10.00
Number of 'full' reflections   5325
Number of 'partial' reflections  29114
Total number of integrated reflections  25399
Total number of unique reflections   8072
Data completeness   99.1%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    89.8
Average Sigma(I)     3.9
Overall R-merge (linear)   0.060

Crystal Information

Collection Temperature   150 K
Crystal Size  0.45 x 0.14 x 0.05
Crystal Colour  colourless
Crystal Shape  rod

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.071 
0.063 
Rw
1.188 
1.179 
Max Transmission Factor
0.941E+00 
Min Transmission Factor
0.811E+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/