EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot130

Report generated Nov 07, 2002; 18:09:18

Unit cell

43544 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) 11.9581 +/- 0.0002

b (Angstrom) 23.1520 +/- 0.0003

c (Angstrom) 23.5487 +/- 0.0004

alpha (°) 79.2233 +/- 0.0005

beta (°) 82.9653 +/- 0.0006

gamma (°) 75.4487 +/- 0.0007

Volume (A**3) 6179.56 +/- 0.17

Mosaicity (°) 0.5230 +/- 0.0010

Symmetry used in scalepack	p1
a (Angstrom)	11.9581 +/- 0.0002
b (Angstrom)	23.1520 +/- 0.0003
c (Angstrom)	23.5487 +/- 0.0004
alpha (°)	79.2233 +/- 0.0005
beta (°)	82.9653 +/- 0.0006
gamma (°)	75.4487 +/- 0.0007
Volume (A**3)	6179.56 +/- 0.17
Mosaicity (°)	0.5230 +/- 0.0010

Data collection

Summary

Total number of images collected	294
Total exposure time	58.9 minutes
Data collection exposure time	58.2 minutes
Data collection wall-clock time	99.1 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA
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	242	`363.0`° phi	1.500°	12 seconds	Yes
data collection	s02f	22	`33.0`° omega	1.500°	12 seconds	Yes
data collection	s03f	22	`33.0`° omega	1.500°	12 seconds	Yes
Phi/Chi	i01f - i08f	8			5 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`19`
Overload or incomplete profile	`2472`
Sigma cutoff	`636`
High resolution limit	`286`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`13345`
Number of 'partial' reflections	`94254`
Total number of integrated reflections	`61593`
Total number of unique reflections	`25725`
Data completeness	`91.2%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`32.7`
Average Sigma(I)	`2.4`
Overall R-merge (linear)	`0.095`

Crystal Information

Collection Temperature	120 K
Crystal Size	0.6 x 0.4 x 0.18
Crystal Colour	colourless
Crystal Shape	block

SORTAV Absorption correction

Max Transmission Factor	1.14186
Min Transmission Factor	0.82300

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/