EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0241r

Report generated May 13, 2003; 09:00:20

Unit cell

43760 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) 12.3828 +/- 0.0012

b (Angstrom) 6.2818 +/- 0.0004

c (Angstrom) 18.8972 +/- 0.0016

alpha (°) 90.000

beta (°) 92.692 +/- 0.003

gamma (°) 90.000

Volume (A**3) 1468.3 +/- 0.2
Mosaicity (°) 1.589 +/- 0.003

Symmetry used in scalepack	p2
a (Angstrom)	12.3828 +/- 0.0012
b (Angstrom)	6.2818 +/- 0.0004
c (Angstrom)	18.8972 +/- 0.0016
alpha (°)	90.000
beta (°)	92.692 +/- 0.003
gamma (°)	90.000
Volume (A**3)	1468.3 +/- 0.2
Mosaicity (°)	1.589 +/- 0.003

Data collection

Summary

Total number of images collected	326
Total exposure time	16.1 hours
Data collection exposure time	15.9 hours
Data collection wall-clock time	16.5 hours

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	31.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	185	`277.5`° phi	1.500°	180 seconds	Yes
data collection	s02f	32	`48.0`° omega	1.500°	180 seconds	Yes
data collection	s03f	69	`103.5`° omega	1.500°	180 seconds	Yes
data collection	s04f	32	`48.0`° omega	1.500°	180 seconds	Yes
Phi/Chi	i01f - i08f	8			100 seconds

Scalepack Scaling

Deleted observations

Rejected	`40`
Zero sigma or profile test	`68`
Overload or incomplete profile	`1132`
Sigma cutoff	`60`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`0`
Number of 'partial' reflections	`24327`
Total number of integrated reflections	`21099`
Total number of unique reflections	`3616`
Data completeness	`90.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`22.8`
Average Sigma(I)	`1.7`
Overall R-merge (linear)	`0.159`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	1.08317
Min Transmission Factor	0.72041

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/