EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00skl038

Report generated Aug 06, 2000; 14:25:35

Unit cell

19095 reflections with 1.00°<theta<30.51° (resolution between 20.40A and 0.70A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 13.1826 +/- 0.0002

b (Angstrom) 12.8268 +/- 0.0002

c (Angstrom) 16.4122 +/- 0.0003

alpha (°) 90.000

beta (°) 105.9646 +/- 0.0009

gamma (°) 90.000

Volume (A**3) 2668.12 +/- 0.08
Mosaicity (°) 0.3680 +/- 0.0010

Symmetry used in scalepack	p2
a (Angstrom)	13.1826 +/- 0.0002
b (Angstrom)	12.8268 +/- 0.0002
c (Angstrom)	16.4122 +/- 0.0003
alpha (°)	90.000
beta (°)	105.9646 +/- 0.0009
gamma (°)	90.000
Volume (A**3)	2668.12 +/- 0.08
Mosaicity (°)	0.3680 +/- 0.0010

Data collection

Summary

Total number of images collected	405
Total exposure time	70.6 minutes
Data collection exposure time	67.2 minutes
Data collection wall-clock time	112.7 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 85.00mA
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`° phi	1.000°	20 seconds	No
data collection	s01f	130	`130.0`° omega	1.000°	10 seconds	Yes
data collection	s02f	141	`141.0`° omega	1.000°	10 seconds	Yes
data collection	s03f	124	`124.0`° omega	1.000°	10 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`1212`
Overload or incomplete profile	`691`
Sigma cutoff	`85`
High resolution limit	`7`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`14292`
Number of 'partial' reflections	`31627`
Total number of integrated reflections	`27503`
Total number of unique reflections	`7971`
Data completeness	`93.8%`
Resolution range	20.40-0.70 A
Theta range	1.00°-30.51°
Average Intensity	`6.8`
Average Sigma(I)	`1.2`
Overall R-merge (linear)	`0.092`

Crystal Information

Collection Temperature	150 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.056	0.051
Rw	0.723	0.726
Max Transmission Factor	0.892E+00
Min Transmission Factor	0.822E+00

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/