EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam079

Report generated Nov 15, 2000; 15:45:30

Unit cell

9484 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 6.2197 +/- 0.0003

b (Angstrom) 8.1201 +/- 0.0004

c (Angstrom) 12.2081 +/- 0.0007

alpha (°) 103.1779 +/- 0.0017

beta (°) 91.7619 +/- 0.0018

gamma (°) 104.153 +/- 0.004

Volume (A**3) 579.66 +/- 0.05
Mosaicity (°) 0.875 +/- 0.004

Symmetry used in scalepack	p1
a (Angstrom)	6.2197 +/- 0.0003
b (Angstrom)	8.1201 +/- 0.0004
c (Angstrom)	12.2081 +/- 0.0007
alpha (°)	103.1779 +/- 0.0017
beta (°)	91.7619 +/- 0.0018
gamma (°)	104.153 +/- 0.004
Volume (A**3)	579.66 +/- 0.05
Mosaicity (°)	0.875 +/- 0.004

Data collection

Summary

Total number of images collected	226
Total exposure time	60.3 minutes
Data collection exposure time	58.9 minutes
Data collection wall-clock time	88.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 65.00mA
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	179	`358.0`° phi	2.000°	16 seconds	Yes
data collection	s02f	23	`46.0`° omega	2.000°	16 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	16 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`2`
Overload or incomplete profile	`297`
Sigma cutoff	`10`
High resolution limit	`9`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`1465`
Number of 'partial' reflections	`13867`
Total number of integrated reflections	`8372`
Total number of unique reflections	`2577`
Data completeness	`97.5%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`85.4`
Average Sigma(I)	`3.9`
Overall R-merge (linear)	`0.069`

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	0.067	0.052
Rw	0.159	0.154
Max Transmission Factor	0.979E+00
Min Transmission Factor	0.823E+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/