EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0677

Report generated Oct 09, 2003; 13:18:21

Unit cell

23048 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)8.36390 +/- 0.00010
b (Angstrom)10.7209 +/- 0.0002
c (Angstrom)35.2850 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)3163.95 +/- 0.08
Mosaicity (°)0.4170 +/- 0.0010

Data collection

Summary

Total number of images collected359
Total exposure time178.1 minutes
Data collection exposure time176.8 minutes
Data collection wall-clock time203.7 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f351263.2° phi0.750°30 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test   4
Overload or incomplete profile 453
Sigma cutoff  24
High resolution limit  50

Final Data Set

Scale factor10.00
Number of 'full' reflections   615
Number of 'partial' reflections 31414
Total number of integrated reflections 16286
Total number of unique reflections  4075
Data completeness  99.1%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   96.6
Average Sigma(I)    4.1
Overall R-merge (linear)  0.164

Crystal Information

Collection Temperature   120 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.20444
Min Transmission Factor
0.74525

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/