Summary report for Directory: home/ccd/k07019

Report generated Feb 14, 2007; 10:02:30

Unit cell

1688 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) 7.7110 +/- 0.0002

b (Angstrom) 8.6597 +/- 0.0002

c (Angstrom) 10.8032 +/- 0.0002

alpha (°) 90.000

beta (°) 102.9843 +/- 0.0013

gamma (°) 90.000

Volume (A**3) 702.94 +/- 0.03
Mosaicity (°) 0.458 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	7.7110 +/- 0.0002
b (Angstrom)	8.6597 +/- 0.0002
c (Angstrom)	10.8032 +/- 0.0002
alpha (°)	90.000
beta (°)	102.9843 +/- 0.0013
gamma (°)	90.000
Volume (A**3)	702.94 +/- 0.03
Mosaicity (°)	0.458 +/- 0.002

Data collection

Summary

Total number of images collected	254
Total exposure time	83.9 minutes
Data collection exposure time	82.2 minutes
Data collection wall-clock time	104.5 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°	10 seconds	No
data collection	s01f	64	`128.0`° omega	2.000°	20 seconds	Yes
data collection	s02f	52	`104.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	64	`128.0`° omega	2.000°	20 seconds	Yes
data collection	s04f	64	`128.0`° omega	2.000°	20 seconds	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`3`
Overload or incomplete profile	`164`
High resolution limit	`31`

Final Data Set

Scale factor range	9.69-10.78
Number of 'full' reflections	`5564`
Number of 'partial' reflections	`6088`
Total number of integrated reflections	`8320`
Total number of unique reflections	`1704`
Data completeness	`100.0%`
Resolution range	20.40-0.77 A
Theta range	1.00°-27.48°
Average Intensity	`99.3`
Average Sigma(I)	`3.0`
Overall R-merge (linear)	`0.037`

Nonius Collect software