EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam043

Report generated Aug 11, 2000; 09:40:58

Unit cell

35982 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) 10.7781 +/- 0.0010

b (Angstrom) 15.4360 +/- 0.0015

c (Angstrom) 15.6882 +/- 0.0017

alpha (°) 90.000

beta (°) 102.457 +/- 0.004

gamma (°) 90.000

Volume (A**3) 2548.6 +/- 0.4
Mosaicity (°) 1.754 +/- 0.007

Symmetry used in scalepack	p2
a (Angstrom)	10.7781 +/- 0.0010
b (Angstrom)	15.4360 +/- 0.0015
c (Angstrom)	15.6882 +/- 0.0017
alpha (°)	90.000
beta (°)	102.457 +/- 0.004
gamma (°)	90.000
Volume (A**3)	2548.6 +/- 0.4
Mosaicity (°)	1.754 +/- 0.007

Data collection

Summary

Total number of images collected	164
Total exposure time	53.9 minutes
Data collection exposure time	52.6 minutes
Data collection wall-clock time	73.6 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 70.00mA
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°	20 seconds	Yes
data collection	s02f	55	`110.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	46	`92.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`1053`
Overload or incomplete profile	`920`
Sigma cutoff	`371`
High resolution limit	`181`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2544`
Number of 'partial' reflections	`76002`
Total number of integrated reflections	`24955`
Total number of unique reflections	`5478`
Data completeness	`91.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`5.3`
Average Sigma(I)	`1.1`
Overall R-merge (linear)	`0.153`

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	0.178	0.088
Rw	0.089	0.213
Max Transmission Factor	0.820E+00
Min Transmission Factor	0.820E+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/