EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/04src0238

Report generated Apr 05, 2004; 16:59:07

Unit cell

46150 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p2
a (Angstrom) 12.3515 +/- 0.0003
b (Angstrom) 14.1361 +/- 0.0003
c (Angstrom) 12.6190 +/- 0.0003
alpha (°) 90.000
beta (°) 90.8599 +/- 0.0012
gamma (°) 90.000
Volume (A**3) 2203.05 +/- 0.09
Mosaicity (°) 0.6430 +/- 0.0010

Data collection

Summary

Total number of images collected 382
Total exposure time 26.6 minutes
Data collection exposure time 26.2 minutes
Data collection wall-clock time 55.7 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 30.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 187 187.0° phi 1.000° 4 seconds Yes
data collection s02f 90  90.0° omega 1.000° 4 seconds Yes
data collection s03f 97  97.0° omega 1.000° 4 seconds Yes
Phi/Chi i01f - i08f 8

2 seconds

Scalepack Scaling

Deleted observations

Rejected   56
Zero sigma or profile test   10
Overload or incomplete profile 1846
Sigma cutoff   41
High resolution limit   56

Final Data Set

Scale factor 10.00
Number of 'full' reflections   6109
Number of 'partial' reflections  25279
Total number of integrated reflections  29873
Total number of unique reflections   5299
Data completeness   99.5%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   107.5
Average Sigma(I)     3.2
Overall R-merge (linear)   0.086

Crystal Information

Collection Temperature   120 K
Crystal Size  0.5 x 0.4 x 0.35  
Crystal Colour   colourless
Crystal Shape   block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.83454
Min Transmission Factor
0.68898

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/