EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0592

Report generated Sep 22, 2003; 08:17:24

Unit cell

36134 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) 9.2787 +/- 0.0002

b (Angstrom) 9.7634 +/- 0.0002

c (Angstrom) 19.4800 +/- 0.0005

alpha (°) 93.1864 +/- 0.0016

beta (°) 94.9864 +/- 0.0012

gamma (°) 114.7427 +/- 0.0014

Volume (A**3) 1588.38 +/- 0.07

Mosaicity (°) 0.4750 +/- 0.0010

Symmetry used in scalepack	p1
a (Angstrom)	9.2787 +/- 0.0002
b (Angstrom)	9.7634 +/- 0.0002
c (Angstrom)	19.4800 +/- 0.0005
alpha (°)	93.1864 +/- 0.0016
beta (°)	94.9864 +/- 0.0012
gamma (°)	114.7427 +/- 0.0014
Volume (A**3)	1588.38 +/- 0.07
Mosaicity (°)	0.4750 +/- 0.0010

Data collection

Summary

Total number of images collected	668
Total exposure time	36.8 hours
Data collection exposure time	36.7 hours
Data collection wall-clock time	37.7 hours

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	363	`363.0`° phi	1.000°	200 seconds	Yes
data collection	s02f	34	`34.0`° omega	1.000°	200 seconds	Yes
data collection	s03f	110	`110.0`° omega	1.000°	200 seconds	Yes
data collection	s04f	46	`46.0`° omega	1.000°	200 seconds	Yes
data collection	s05f	107	`107.0`° omega	1.000°	200 seconds	Yes
Phi/Chi	i01f - i08f	8			50 seconds

Scalepack Scaling

Deleted observations

Rejected	`28`
Zero sigma or profile test	`21`
Overload or incomplete profile	`1106`
Sigma cutoff	`31`
High resolution limit	`26`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`14316`
Number of 'partial' reflections	`24058`
Total number of integrated reflections	`36258`
Total number of unique reflections	`7263`
Data completeness	`99.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`15.9`
Average Sigma(I)	`1.1`
Overall R-merge (linear)	`0.093`

Crystal Information

Collection Temperature	120 K
Crystal Size	0.1 x 0.04 x 0.04
Crystal Colour	colourless
Crystal Shape	block

SORTAV Absorption correction

Max Transmission Factor	1.00471
Min Transmission Factor	0.97100

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/