EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0399

Report generated Jul 02, 2003; 13:45:44

Unit cell

4281 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack		 p222
a (Angstrom) 8.5353 +/- 0.0004
b (Angstrom) 9.3388 +/- 0.0003
c (Angstrom) 43.444 +/- 0.002
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3) 3462.9 +/- 0.3
Mosaicity (°) 0.273 +/- 0.002

Data collection

Summary

Total number of images collected 241
Total exposure time 160.2 minutes
Data collection exposure time 156.1 minutes
Data collection wall-clock time 177.3 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 55.00 mm

Scans

Type Name # images Total
Rotation		 Per frame
Rotation		 Exposure
per frame		 Used in
scaling
data collection s01f 146 146.0° phi 1.000° 40 seconds Yes
data collection s02f 87  87.0° omega 1.000° 40 seconds Yes
Phi/Chi i01f - i08f 8

30 seconds

Scalepack Scaling

Deleted observations

Rejected   10
Zero sigma or profile test 1165
Overload or incomplete profile  274
Sigma cutoff  493
High resolution limit   31

Final Data Set

Scale factor 10.00
Number of 'full' reflections   6314
Number of 'partial' reflections   3106
Total number of integrated reflections   7566
Total number of unique reflections   2792
Data completeness   70.8%
Resolution range 7.00-0.81 A
Theta range 2.91°-26.02°
Average Intensity    26.2
Average Sigma(I)     1.8
Overall R-merge (linear)   0.071

Crystal Information

Collection Temperature   120 K
Crystal Size  0.6 x 0.15 x 0.1 
Crystal Colour  colourless
Crystal Shape  lathe
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.09383
Min Transmission Factor
0.82724
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/