EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam075

Report generated Nov 11, 2000; 12:31:38

Unit cell

5574 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) 12.1793 +/- 0.0003

b (Angstrom) 9.6098 +/- 0.0002

c (Angstrom) 13.3527 +/- 0.0004

alpha (°) 90.000

beta (°) 101.9205 +/- 0.0010

gamma (°) 90.000

Volume (A**3) 1529.11 +/- 0.07
Mosaicity (°) 0.407 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	12.1793 +/- 0.0003
b (Angstrom)	9.6098 +/- 0.0002
c (Angstrom)	13.3527 +/- 0.0004
alpha (°)	90.000
beta (°)	101.9205 +/- 0.0010
gamma (°)	90.000
Volume (A**3)	1529.11 +/- 0.07
Mosaicity (°)	0.407 +/- 0.002

Data collection

Summary

Total number of images collected	115
Total exposure time	37.4 minutes
Data collection exposure time	36.1 minutes
Data collection wall-clock time	49.6 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	91	`182.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`248`
Sigma cutoff	`21`
High resolution limit	`15`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2502`
Number of 'partial' reflections	`13251`
Total number of integrated reflections	`11591`
Total number of unique reflections	`3682`
Data completeness	`99.3%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`81.4`
Average Sigma(I)	`3.5`
Overall R-merge (linear)	`0.045`

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	0.039	0.035
Rw	0.390	0.393
Max Transmission Factor	0.964E+00
Min Transmission Factor	0.893E+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/