EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam035

Report generated Jul 31, 2000; 08:31:07

Unit cell

1182 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) 5.9447 +/- 0.0003

b (Angstrom) 7.7890 +/- 0.0003

c (Angstrom) 12.3335 +/- 0.0008

alpha (°) 97.747 +/- 0.002

beta (°) 94.537 +/- 0.002

gamma (°) 106.5047 +/- 0.0018

Volume (A**3) 538.40 +/- 0.05
Mosaicity (°) 0.377 +/- 0.005

Symmetry used in scalepack	p1
a (Angstrom)	5.9447 +/- 0.0003
b (Angstrom)	7.7890 +/- 0.0003
c (Angstrom)	12.3335 +/- 0.0008
alpha (°)	97.747 +/- 0.002
beta (°)	94.537 +/- 0.002
gamma (°)	106.5047 +/- 0.0018
Volume (A**3)	538.40 +/- 0.05
Mosaicity (°)	0.377 +/- 0.005

Data collection

Summary

Total number of images collected	69
Total exposure time	32.1 minutes
Data collection exposure time	30.7 minutes
Data collection wall-clock time	37.6 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 40.00mA
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	61	`183.0`° phi	3.000°	30 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`85`
Sigma cutoff	`8`
High resolution limit	`20`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2916`
Number of 'partial' reflections	`1462`
Total number of integrated reflections	`3524`
Total number of unique reflections	`2165`
Data completeness	`89.0%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`146.6`
Average Sigma(I)	`5.8`
Overall R-merge (linear)	`0.021`

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	0.004	0.006
Rw	0.006	0.032
Max Transmission Factor	0.867E+00
Min Transmission Factor	0.867E+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/