EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0049

Report generated Feb 05, 2003; 11:55:48

Unit cell

17182 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) 9.0892 +/- 0.0002
b (Angstrom) 9.1413 +/- 0.0002
c (Angstrom) 15.9879 +/- 0.0005
alpha (°) 77.5719 +/- 0.0011
beta (°) 76.5149 +/- 0.0012
gamma (°) 77.9646 +/- 0.0016
Volume (A**3) 1243.84 +/- 0.06
Mosaicity (°) 0.630 +/- 0.002

Data collection

Summary

Total number of images collected 286
Total exposure time 76.5 minutes
Data collection exposure time 75.1 minutes
Data collection wall-clock time 99.5 minutes

Experimental Conditions

Wavelength 0.71073 A
Cryostat setting 120.00K
Crystal to detector distance 32.00 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° 16 seconds Yes
data collection s02f 16  32.0° omega 2.000° 16 seconds Yes
data collection s03f 56 112.0° omega 2.000° 16 seconds Yes
data collection s04f 25  50.0° omega 2.000° 16 seconds Yes
Phi/Chi i01f - i08f 8

10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    1
Overload or incomplete profile  408
Sigma cutoff   84
Low resolution limit    5
High resolution limit   16

Final Data Set

Scale factor 10.00
Number of 'full' reflections   6486
Number of 'partial' reflections  28208
Total number of integrated reflections  21850
Total number of unique reflections   5673
Data completeness   98.9%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    63.2
Average Sigma(I)     3.3
Overall R-merge (linear)   0.073

Crystal Information

Collection Temperature   120 K
Crystal Size  0.38 x 0.16  x 0.14 
Crystal Colour  colourless
Crystal Shape  block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.63489
Min Transmission Factor
0.60016
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/