EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam042

Report generated Aug 10, 2000; 16:19:59

Unit cell

6837 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 10.2184 +/- 0.0002

b (Angstrom) 8.8345 +/- 0.0002

c (Angstrom) 16.6552 +/- 0.0004

alpha (°) 90.000

beta (°) 99.0937 +/- 0.0008

gamma (°) 90.000

Volume (A**3) 1484.64 +/- 0.06
Mosaicity (°) 0.397 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	10.2184 +/- 0.0002
b (Angstrom)	8.8345 +/- 0.0002
c (Angstrom)	16.6552 +/- 0.0004
alpha (°)	90.000
beta (°)	99.0937 +/- 0.0008
gamma (°)	90.000
Volume (A**3)	1484.64 +/- 0.06
Mosaicity (°)	0.397 +/- 0.002

Data collection

Summary

Total number of images collected	133
Total exposure time	31.0 minutes
Data collection exposure time	29.6 minutes
Data collection wall-clock time	44.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 90.00mA
Crystal to detector distance	30.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	55	`110.0`° omega	2.000°	14 seconds	Yes
data collection	s02f	54	`108.0`° omega	2.000°	14 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	14 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`1`
Overload or incomplete profile	`269`
Sigma cutoff	`34`
High resolution limit	`31`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`9726`
Number of 'partial' reflections	`8310`
Total number of integrated reflections	`13164`
Total number of unique reflections	`3611`
Data completeness	`99.4%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`85.8`
Average Sigma(I)	`3.0`
Overall R-merge (linear)	`0.048`

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	0.050	0.042
Rw	0.079	0.075
Max Transmission Factor	0.952E+00
Min Transmission Factor	0.863E+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/