EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0236

Report generated Apr 30, 2003; 11:06:22

Unit cell

13568 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) 10.5545 +/- 0.0002

b (Angstrom) 10.8953 +/- 0.0002

c (Angstrom) 10.9393 +/- 0.0003

alpha (°) 73.6723 +/- 0.0008

beta (°) 78.4283 +/- 0.0008

gamma (°) 73.1085 +/- 0.0009

Volume (A**3) 1145.42 +/- 0.04
Mosaicity (°) 0.475 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	10.5545 +/- 0.0002
b (Angstrom)	10.8953 +/- 0.0002
c (Angstrom)	10.9393 +/- 0.0003
alpha (°)	73.6723 +/- 0.0008
beta (°)	78.4283 +/- 0.0008
gamma (°)	73.1085 +/- 0.0009
Volume (A**3)	1145.42 +/- 0.04
Mosaicity (°)	0.475 +/- 0.002

Data collection

Summary

Total number of images collected	302
Total exposure time	82.1 minutes
Data collection exposure time	79.4 minutes
Data collection wall-clock time	103.4 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	32.00 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°	16 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	16 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	16 seconds	Yes
data collection	s04f	56	`112.0`° omega	2.000°	16 seconds	Yes
data collection	s05f	25	`50.0`° omega	2.000°	16 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`3`
Overload or incomplete profile	`415`
Sigma cutoff	`27`
High resolution limit	`109`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`7512`
Number of 'partial' reflections	`24241`
Total number of integrated reflections	`21810`
Total number of unique reflections	`5197`
Data completeness	`99.8%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`43.7`
Average Sigma(I)	`2.2`
Overall R-merge (linear)	`0.071`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	0.95097
Min Transmission Factor	0.92350

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/