EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam081

Report generated Nov 21, 2000; 15:27:17

Unit cell

18434 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 8.58290 +/- 0.00010

b (Angstrom) 15.5872 +/- 0.0002

c (Angstrom) 25.2769 +/- 0.0005

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 3381.63 +/- 0.09
Mosaicity (°) 0.4060 +/- 0.0010

Symmetry used in scalepack	p222
a (Angstrom)	8.58290 +/- 0.00010
b (Angstrom)	15.5872 +/- 0.0002
c (Angstrom)	25.2769 +/- 0.0005
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	3381.63 +/- 0.09
Mosaicity (°)	0.4060 +/- 0.0010

Data collection

Summary

Total number of images collected	171
Total exposure time	24.8 minutes
Data collection exposure time	23.4 minutes
Data collection wall-clock time	43.3 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 90.00mA
Crystal to detector distance	31.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	136	`163.2`° phi	1.200°	8 seconds	Yes
data collection	s02f	27	`32.4`° omega	1.200°	8 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`2`
Overload or incomplete profile	`511`
Sigma cutoff	`18`
High resolution limit	`5`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`3185`
Number of 'partial' reflections	`30118`
Total number of integrated reflections	`20541`
Total number of unique reflections	`4328`
Data completeness	`99.1%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`51.3`
Average Sigma(I)	`2.5`
Overall R-merge (linear)	`0.099`

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	0.121	0.119
Rw	0.771	0.767
Max Transmission Factor	0.897E+00
Min Transmission Factor	0.749E+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/