EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src465

Report generated May 16, 2001; 07:47:27

Unit cell

3900 reflections with 1.00°<theta<26.02° (resolution between 20.40A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom)7.9266 +/- 0.0004
b (Angstrom)9.6531 +/- 0.0005
c (Angstrom)10.3243 +/- 0.0006
alpha (°)79.140 +/- 0.002
beta (°)79.789 +/- 0.002
gamma (°)80.258 +/- 0.004
Volume (A**3)755.97 +/- 0.07
Mosaicity (°)0.536 +/- 0.004

Data collection

Summary

Total number of images collected150
Total exposure time287.2 minutes
Data collection exposure time280.5 minutes
Data collection wall-clock time303.8 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 85mA

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Detector
distance
Used in
scaling
cell determinationi01f10 10.0° phi1.000°40 seconds30.00 mmNo
data collections01f91182.0° phi2.000°120 seconds35.00 mmYes
data collections02f25 50.0° omega2.000°120 seconds35.00 mmYes
data collections03f24 48.0° omega2.000°120 seconds35.00 mmYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 159
Sigma cutoff   7
High resolution limit  92

Final Data Set

Scale factor10.00
Number of 'full' reflections  3659
Number of 'partial' reflections  5200
Total number of integrated reflections  5950
Total number of unique reflections  2883
Data completeness  99.2%
Resolution range20.40-0.81 A
Theta range1.00°-26.02°
Average Intensity   43.6
Average Sigma(I)    3.1
Overall R-merge (linear)  0.096

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
0.542
0.538
Rw
2.213
2.136
Max Transmission Factor
0.906E+00
Min Transmission Factor
0.906E+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/