EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0592

Report generated Sep 22, 2003; 08:17:24

Unit cell

36134 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) 9.2787 +/- 0.0002
b (Angstrom) 9.7634 +/- 0.0002
c (Angstrom) 19.4800 +/- 0.0005
alpha (°) 93.1864 +/- 0.0016
beta (°) 94.9864 +/- 0.0012
gamma (°) 114.7427 +/- 0.0014
Volume (A**3) 1588.38 +/- 0.07
Mosaicity (°) 0.4750 +/- 0.0010

Data collection

Summary

Total number of images collected 668
Total exposure time 36.8 hours
Data collection exposure time 36.7 hours
Data collection wall-clock time 37.7 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 363 363.0° phi 1.000° 200 seconds Yes
data collection s02f 34  34.0° omega 1.000° 200 seconds Yes
data collection s03f 110 110.0° omega 1.000° 200 seconds Yes
data collection s04f 46  46.0° omega 1.000° 200 seconds Yes
data collection s05f 107 107.0° omega 1.000° 200 seconds Yes
Phi/Chi i01f - i08f 8

50 seconds

Scalepack Scaling

Deleted observations

Rejected   28
Zero sigma or profile test   21
Overload or incomplete profile 1106
Sigma cutoff   31
High resolution limit   26

Final Data Set

Scale factor 10.00
Number of 'full' reflections  14316
Number of 'partial' reflections  24058
Total number of integrated reflections  36258
Total number of unique reflections   7263
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    15.9
Average Sigma(I)     1.1
Overall R-merge (linear)   0.093

Crystal Information

Collection Temperature   120 K
Crystal Size  0.1 x 0.04 x 0.04 
Crystal Colour  colourless
Crystal Shape  block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.00471
Min Transmission Factor
0.97100

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/