EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0784

Report generated Nov 25, 2003; 15:15:26

Unit cell

29277 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)9.7736 +/- 0.0002
b (Angstrom)10.4642 +/- 0.0002
c (Angstrom)17.7395 +/- 0.0005
alpha (°)86.3431 +/- 0.0015
beta (°)77.8135 +/- 0.0012
gamma (°)70.5236 +/- 0.0015
Volume (A**3)1671.87 +/- 0.07
Mosaicity (°)0.6300 +/- 0.0010

Data collection

Summary

Total number of images collected302
Total exposure time80.7 minutes
Data collection exposure time79.2 minutes
Data collection wall-clock time107.6 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance31.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f181362.0° phi2.000°16 secondsYes
data collections02f16 32.0° omega2.000°16 secondsYes
data collections03f16 32.0° omega2.000°16 secondsYes
data collections04f24 48.0° omega2.000°16 secondsYes
data collections05f56112.0° omega2.000°16 secondsYes
Phi/Chii01f - i09f910 seconds

Scalepack Scaling

Deleted observations

Rejected  20
Zero sigma or profile test   2
Overload or incomplete profile1062
Sigma cutoff   2
Low resolution limit   2

Final Data Set

Scale factor10.00
Number of 'full' reflections 19369
Number of 'partial' reflections 15476
Total number of integrated reflections 33300
Total number of unique reflections  7673
Data completeness  99.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   59.2
Average Sigma(I)    2.1
Overall R-merge (linear)  0.077

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor
0.18675
Min Transmission Factor
0.14446
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/