EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/02sot149

Report generated Jan 21, 2003; 13:56:49

Unit cell

6799 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		 p222
a (Angstrom) 6.80770 +/- 0.00010
b (Angstrom) 9.3185 +/- 0.0002
c (Angstrom) 17.5481 +/- 0.0003
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3) 1113.21 +/- 0.03
Mosaicity (°) 0.355 +/- 0.002

Data collection

Summary

Total number of images collected 173
Total exposure time 84.5 minutes
Data collection exposure time 83.1 minutes
Data collection wall-clock time 98.2 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 110 220.0° phi 2.000° 30 seconds Yes
data collection s02f 55 110.0° omega 2.000° 30 seconds Yes
Phi/Chi i01f - i08f 8

10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    2
Overload or incomplete profile  221
Sigma cutoff   28
High resolution limit    2

Final Data Set

Scale factor 10.00
Number of 'full' reflections   4479
Number of 'partial' reflections  13503
Total number of integrated reflections  13574
Total number of unique reflections   1504
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   146.2
Average Sigma(I)     3.0
Overall R-merge (linear)   0.054

Crystal Information

Collection Temperature   120 K
Crystal Size  0.3 x 0.18 x 0.14 
Crystal Colour  COLOURLESS
Crystal Shape  block
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.00325
Min Transmission Factor
0.88725
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/