EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0863

Report generated Jan 07, 2004; 15:17:39

Unit cell

22736 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) 24.1976 +/- 0.0016
b (Angstrom) 10.5982 +/- 0.0007
c (Angstrom) 7.5553 +/- 0.0004
alpha (°) 90.000
beta (°) 95.147 +/- 0.003
gamma (°) 90.000
Volume (A**3) 1929.8 +/- 0.2
Mosaicity (°) 1.035 +/- 0.003

Data collection

Summary

Total number of images collected 535
Total exposure time 178.8 minutes
Data collection exposure time 177.3 minutes
Data collection wall-clock time 219.0 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 45.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 258 258.0° phi 1.000° 20 seconds Yes
data collection s02f 134 134.0° omega 1.000° 20 seconds Yes
data collection s03f 134 134.0° omega 1.000° 20 seconds Yes
Phi/Chi i01f - i09f 9

10 seconds

Scalepack Scaling

Deleted observations

Rejected   27
Overload or incomplete profile  360
Sigma cutoff    3
High resolution limit    4

Final Data Set

Scale factor 10.00
Number of 'full' reflections      0
Number of 'partial' reflections  11044
Total number of integrated reflections  10380
Total number of unique reflections   2322
Data completeness   99.5%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    61.4
Average Sigma(I)     2.7
Overall R-merge (linear)   0.105

Crystal Information

Collection Temperature   120 K
Crystal Size  0.1 x 0.04 x 0.01 
Crystal Colour  yellow
Crystal Shape  blade
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.10721
Min Transmission Factor
0.87339

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/