Summary report for Directory: home/ccd/k03229

Report generated Oct 28, 2003; 12:51:19

Unit cell

1866 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) 5.2721 +/- 0.0002

b (Angstrom) 10.1134 +/- 0.0003

c (Angstrom) 14.9346 +/- 0.0006

alpha (°) 90.000

beta (°) 98.2219 +/- 0.0014

gamma (°) 90.000

Volume (A**3) 788.11 +/- 0.05
Mosaicity (°) 0.544 +/- 0.003

Symmetry used in scalepack	p2
a (Angstrom)	5.2721 +/- 0.0002
b (Angstrom)	10.1134 +/- 0.0003
c (Angstrom)	14.9346 +/- 0.0006
alpha (°)	90.000
beta (°)	98.2219 +/- 0.0014
gamma (°)	90.000
Volume (A**3)	788.11 +/- 0.05
Mosaicity (°)	0.544 +/- 0.003

Data collection

Summary

Total number of images collected	254
Total exposure time	165.2 minutes
Data collection exposure time	163.5 minutes
Data collection wall-clock time	188.8 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°	40 seconds	Yes
data collection	s02f	64	`128.0`° omega	2.000°	40 seconds	Yes
data collection	s03f	64	`128.0`° omega	2.000°	40 seconds	Yes
data collection	s04f	52	`104.0`° omega	2.000°	40 seconds	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`1`
Overload or incomplete profile	`225`
Sigma cutoff	`26`
High resolution limit	`3`

Final Data Set

Scale factor range	9.50-10.26
Number of 'full' reflections	`5681`
Number of 'partial' reflections	`8241`
Total number of integrated reflections	`9389`
Total number of unique reflections	`1908`
Data completeness	`99.7%`
Resolution range	20.40-0.77 A
Theta range	1.00°-27.48°
Average Intensity	`82.2`
Average Sigma(I)	`2.8`
Overall R-merge (linear)	`0.037`

Nonius Collect software