EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0043r

Report generated Feb 01, 2003; 14:07:17

Unit cell

17263 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) 8.8932 +/- 0.0003
b (Angstrom) 9.0267 +/- 0.0002
c (Angstrom) 13.6883 +/- 0.0006
alpha (°) 72.225 +/- 0.002
beta (°) 77.2341 +/- 0.0018
gamma (°) 77.121 +/- 0.002
Volume (A**3) 1006.13 +/- 0.06
Mosaicity (°) 0.629 +/- 0.002

Data collection

Summary

Total number of images collected 292
Total exposure time 15.9 hours
Data collection exposure time 15.8 hours
Data collection wall-clock time 16.6 hours

Experimental Conditions

Wavelength 0.71073 A
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° 200 seconds Yes
data collection s02f 17  34.0° omega 2.000° 200 seconds Yes
data collection s03f 17  34.0° omega 2.000° 200 seconds Yes
data collection s04f 23  46.0° omega 2.000° 200 seconds Yes
data collection s05f 23  46.0° omega 2.000° 200 seconds Yes
data collection s06f 23  46.0° omega 2.000° 200 seconds Yes
Phi/Chi i01f - i08f 8

30 seconds

Scalepack Scaling

Deleted observations

Rejected    8
Zero sigma or profile test    1
Overload or incomplete profile  432
Sigma cutoff   24
High resolution limit    3

Final Data Set

Scale factor 10.00
Number of 'full' reflections  12165
Number of 'partial' reflections   9759
Total number of integrated reflections  20626
Total number of unique reflections   4629
Data completeness   99.1%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    58.5
Average Sigma(I)     2.2
Overall R-merge (linear)   0.076

Crystal Information

Collection Temperature   120 K
Crystal Size  0.24 x 0.2 x 0.005 
Crystal Colour  colourless
Crystal Shape  plate
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.78465
Min Transmission Factor
0.69136
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/