EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0595

Report generated Sep 10, 2003; 18:12:11

Unit cell

27252 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		 p1
a (Angstrom) 9.2775 +/- 0.0002
b (Angstrom) 9.7894 +/- 0.0002
c (Angstrom) 17.4181 +/- 0.0005
alpha (°) 94.5935 +/- 0.0011
beta (°) 98.3266 +/- 0.0012
gamma (°) 115.0261 +/- 0.0012
Volume (A**3) 1400.57 +/- 0.06
Mosaicity (°) 0.5920 +/- 0.0010

Data collection

Summary

Total number of images collected 373
Total exposure time 123.8 minutes
Data collection exposure time 123.0 minutes
Data collection wall-clock time 157.3 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 181 362.0° phi 2.000° 20 seconds Yes
data collection s02f 30  60.0° omega 2.000° 20 seconds Yes
data collection s03f 23  46.0° omega 2.000° 20 seconds Yes
data collection s04f 23  46.0° omega 2.000° 20 seconds Yes
data collection s05f 26  52.0° omega 2.000° 20 seconds Yes
data collection s06f 23  46.0° omega 2.000° 20 seconds Yes
data collection s07f 23  46.0° omega 2.000° 20 seconds Yes
data collection s08f 36  72.0° omega 2.000° 20 seconds Yes
Phi/Chi i01f - i08f 8

6 seconds

Scalepack Scaling

Deleted observations

Rejected   19
Zero sigma or profile test    2
Overload or incomplete profile 1402
Sigma cutoff   15
High resolution limit   11

Final Data Set

Scale factor 10.00
Number of 'full' reflections  21795
Number of 'partial' reflections  15855
Total number of integrated reflections  35114
Total number of unique reflections   6401
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity   117.4
Average Sigma(I)     2.8
Overall R-merge (linear)   0.095

Crystal Information

Collection Temperature   120 K
Crystal Size  0.48 x 0.36 x 0.1 
Crystal Colour  colourless
Crystal Shape  blade
 
 
 

SORTAV Absorption correction

Max Transmission Factor
1.25559
Min Transmission Factor
0.82605
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/