EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01esp002

Report generated May 30, 2001; 14:10:23

Unit cell

11194 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)8.4889 +/- 0.0002
b (Angstrom)11.5350 +/- 0.0003
c (Angstrom)31.9275 +/- 0.0009
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)3126.32 +/- 0.14
Mosaicity (°)0.425 +/- 0.002

Data collection

Summary

Total number of images collected187
Total exposure time46.7 minutes
Data collection exposure time45.4 minutes
Data collection wall-clock time65.3 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA
Crystal to detector distance45.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f179179.0° phi1.000°15 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 284
Sigma cutoff   9
High resolution limit  15

Final Data Set

Scale factor10.00
Number of 'full' reflections   895
Number of 'partial' reflections 18393
Total number of integrated reflections 11465
Total number of unique reflections  4010
Data completeness  98.8%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   27.6
Average Sigma(I)    2.2
Overall R-merge (linear)  0.119

Crystal Information

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

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.139
0.130
Rw
4.758
4.350
Max Transmission Factor
0.809E+00
Min Transmission Factor
0.809E+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/