EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0048

Report generated Jan 31, 2003; 13:41:02

Unit cell

7747 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) 8.6739 +/- 0.0002
b (Angstrom) 22.2345 +/- 0.0004
c (Angstrom) 9.8648 +/- 0.0002
alpha (°) 90.000
beta (°) 104.9265 +/- 0.0007
gamma (°) 90.000
Volume (A**3) 1838.33 +/- 0.07
Mosaicity (°) 0.416 +/- 0.002

Data collection

Summary

Total number of images collected 147
Total exposure time 93.9 minutes
Data collection exposure time 93.2 minutes
Data collection wall-clock time 106.0 minutes

Experimental Conditions

Wavelength 0.71073 A
Crystal to detector distance 35.00 mm

Scans

Type Name # images Total
Rotation		 Per frame
Rotation		 Exposure
per frame		 Used in
scaling
data collection s01f 123 246.0° phi 2.000° 40 seconds Yes
data collection s02f 16  32.0° omega 2.000° 40 seconds Yes
Phi/Chi i01f - i08f 8

5 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    1
Overload or incomplete profile  291
Sigma cutoff   12
High resolution limit    9

Final Data Set

Scale factor 10.00
Number of 'full' reflections   2735
Number of 'partial' reflections  16813
Total number of integrated reflections  14307
Total number of unique reflections   4251
Data completeness   98.1%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   139.9
Average Sigma(I)     4.5
Overall R-merge (linear)   0.056

Crystal Information

Collection Temperature   120 K
Crystal Size  0.48 x 0.14 x 0.12 
Crystal Colour  colourless
Crystal Shape  rod
 
 
 

SORTAV Absorption correction

Max Transmission Factor
0.91406
Min Transmission Factor
0.80092
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/