EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot063

Report generated Jun 04, 2001; 12:30:37

Unit cell

5024 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack
p2
a (Angstrom)6.7000 +/- 0.0002
b (Angstrom)21.7444 +/- 0.0007
c (Angstrom)10.3182 +/- 0.0003
alpha (°) 90.000
beta (°)96.895 +/- 0.002
gamma (°) 90.000
Volume (A**3)1492.36 +/- 0.08
Mosaicity (°)0.410 +/- 0.002

Data collection

Summary

Total number of images collected148
Total exposure time39.2 minutes
Data collection exposure time37.8 minutes
Data collection wall-clock time58.0 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting45kV 65mA
Crystal to detector distance40.00 mm

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collections01f113180.8° phi1.600°16 secondsYes
data collections02f27 43.2° omega1.600°16 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile 230
Sigma cutoff   6
High resolution limit   3

Final Data Set

Scale factor10.00
Number of 'full' reflections  5085
Number of 'partial' reflections  6824
Total number of integrated reflections  8079
Total number of unique reflections  2988
Data completeness  98.3%
Resolution range7.00-0.81 A
Theta range2.91°-26.02°
Average Intensity   57.8
Average Sigma(I)    2.9
Overall R-merge (linear)  0.076

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
0.072
0.045
Rw
0.116
0.093
Max Transmission Factor
0.985E+00
Min Transmission Factor
0.700E+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/