EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src128

Report generated Feb 26, 2001; 12:51:11

Unit cell

29428 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		c2
a (Angstrom)29.4892 +/- 0.0008
b (Angstrom)10.7143 +/- 0.0003
c (Angstrom)34.1321 +/- 0.0011
alpha (°) 90.000
beta (°)97.6533 +/- 0.0016
gamma (°) 90.000
Volume (A**3)10688.2 +/- 0.5
Mosaicity (°)0.580 +/- 0.002

Data collection

Summary

Total number of images collected301
Total exposure time52.6 minutes
Data collection exposure time49.9 minutes
Data collection wall-clock time111.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 75.00mA
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f293293.0° phi1.000°10 secondsYes

Scaling

Deleted observations

Zero sigma or profile test  17
Overload or incomplete profile 883
Sigma cutoff  48
High resolution limit  40

Final Data Set

Scale factor10.00
Number of 'full' reflections  1887
Number of 'partial' reflections 56963
Total number of integrated reflections 29947
Total number of unique reflections 12263
Data completeness  95.2%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity    6.5
Average Sigma(I)    1.8
Overall R-merge (linear)  0.172

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
0.114
0.113
Rw
1.138
1.153
Max Transmission Factor
0.981E+00
Min Transmission Factor
0.794E+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/