Summary report for Directory: home/ccd/k06026

Report generated Jan 27, 2006; 06:50:47

Unit cell

1673 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 7.7106 +/- 0.0002

b (Angstrom) 8.6591 +/- 0.0002

c (Angstrom) 10.8029 +/- 0.0003

alpha (°) 90.000

beta (°) 102.9859 +/- 0.0014

gamma (°) 90.000

Volume (A**3) 702.83 +/- 0.03
Mosaicity (°) 0.484 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	7.7106 +/- 0.0002
b (Angstrom)	8.6591 +/- 0.0002
c (Angstrom)	10.8029 +/- 0.0003
alpha (°)	90.000
beta (°)	102.9859 +/- 0.0014
gamma (°)	90.000
Volume (A**3)	702.83 +/- 0.03
Mosaicity (°)	0.484 +/- 0.002

Data collection

Summary

Total number of images collected	272
Total exposure time	45.5 minutes
Data collection exposure time	44.6 minutes
Data collection wall-clock time	68.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 30mA
Crystal to detector distance	40.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
cell determination	i01f	10	`10.0`° omega	1.000°	5 seconds	No
data collection	s01f	52	`104.0`° omega	2.000°	10 seconds	Yes
data collection	s02f	64	`128.0`° omega	2.000°	10 seconds	Yes
data collection	s03f	41	`82.0`° omega	2.000°	10 seconds	Yes
data collection	s04f	41	`82.0`° omega	2.000°	10 seconds	Yes
data collection	s05f	64	`128.0`° omega	2.000°	10 seconds	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`1`
Overload or incomplete profile	`179`
Sigma cutoff	`3`
High resolution limit	`40`

Final Data Set

Scale factor range	9.58-11.39
Number of 'full' reflections	`5848`
Number of 'partial' reflections	`6797`
Total number of integrated reflections	`8904`
Total number of unique reflections	`1701`
Data completeness	`99.9%`
Resolution range	20.40-0.77 A
Theta range	1.00°-27.48°
Average Intensity	`61.7`
Average Sigma(I)	`2.2`
Overall R-merge (linear)	`0.044`

Nonius Collect software