EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0204

Report generated Mar 20, 2003; 14:34:10

Unit cell

28956 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		 p222
a (Angstrom) 7.02790 +/- 0.00010
b (Angstrom) 21.0521 +/- 0.0003
c (Angstrom) 24.2945 +/- 0.0003
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3) 3594.42 +/- 0.08
Mosaicity (°) 0.4290 +/- 0.0010

Data collection

Summary

Total number of images collected 378
Total exposure time 13.9 minutes
Data collection exposure time 13.7 minutes
Data collection wall-clock time 43.3 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 45.00 mm

Scans

Type Name # images Total
Rotation		 Per frame
Rotation		 Exposure
per frame		 Used in
scaling
data collection s01f 236 236.0° phi 1.000° 2 seconds Yes
data collection s02f 134 134.0° omega 1.000° 2 seconds Yes
Phi/Chi i01f - i08f 8

1 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 1031
Sigma cutoff   32

Final Data Set

Scale factor 10.00
Number of 'full' reflections   5661
Number of 'partial' reflections  41082
Total number of integrated reflections  26768
Total number of unique reflections   4674
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   182.3
Average Sigma(I)     5.3
Overall R-merge (linear)   0.093

Crystal Information

Collection Temperature   120 K
Crystal Size  0.4 x 0.18 x 0.16 
Crystal Colour  colourless
Crystal Shape  block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.32040
Min Transmission Factor
0.23680
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/