EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam018

Report generated Jul 03, 2000; 08:59:05

Unit cell

7674 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)10.7281 +/- 0.0003
b (Angstrom)14.8951 +/- 0.0005
c (Angstrom)14.6689 +/- 0.0005
alpha (°) 90.000
beta (°)103.2044 +/- 0.0018
gamma (°) 90.000
Volume2282.06 +/- 0.13
Mosaicity (°)0.431 +/- 0.003

Data collection

Summary

Total number of images collected111
Total exposure time53.2 minutes
Data collection wall-clock time67.0 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50.00
Tube current (mA)70.00

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f49 98.0° omega2.000°30 secondsYes
data collections02f54108.0° omega2.000°30 secondsYes

Scaling

Deleted observations

Zero sigma or profile test   5
Overload or incomplete profile 147
Sigma cutoff  55

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections 12142
Number of 'partial' reflections 12152
Total number of integrated reflections 17576
Total number of unique reflections  5209
Data completeness  95.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    8.6
Average Sigma(I)    1.0
Overall R-merge (square)  0.047

Crystal Information

Collection Temperature   150 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.046
0.040
Rw
0.198
0.195
Max Transmission Factor
0.989E+00
Min Transmission Factor
0.892E+00
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/