EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0515

Report generated Aug 13, 2003; 11:18:10

Unit cell

21341 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) 10.99250 +/- 0.00010

b (Angstrom) 15.0130 +/- 0.0002

c (Angstrom) 17.1200 +/- 0.0002

alpha (°) 70.6067 +/- 0.0005

beta (°) 79.0634 +/- 0.0005

gamma (°) 85.9440 +/- 0.0008

Volume (A**3) 2616.52 +/- 0.05
Mosaicity (°) 0.3810 +/- 0.0010

Symmetry used in scalepack	p1
a (Angstrom)	10.99250 +/- 0.00010
b (Angstrom)	15.0130 +/- 0.0002
c (Angstrom)	17.1200 +/- 0.0002
alpha (°)	70.6067 +/- 0.0005
beta (°)	79.0634 +/- 0.0005
gamma (°)	85.9440 +/- 0.0008
Volume (A**3)	2616.52 +/- 0.05
Mosaicity (°)	0.3810 +/- 0.0010

Data collection

Summary

Total number of images collected	280
Total exposure time	93.0 minutes
Data collection exposure time	91.7 minutes
Data collection wall-clock time	115.0 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	181	`362.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	20 seconds	Yes
data collection	s04f	59	`118.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile	`740`
Sigma cutoff	`73`
High resolution limit	`2`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`13645`
Number of 'partial' reflections	`43723`
Total number of integrated reflections	`41594`
Total number of unique reflections	`11933`
Data completeness	`99.0%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`102.6`
Average Sigma(I)	`4.7`
Overall R-merge (linear)	`0.121`

Crystal Information

Collection Temperature	120 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction

Max Transmission Factor	1.00393
Min Transmission Factor	0.74748

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/