EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam037

Report generated Jul 31, 2000; 12:22:16

Unit cell

2346 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) 6.5117 +/- 0.0002

b (Angstrom) 7.9405 +/- 0.0002

c (Angstrom) 11.2128 +/- 0.0005

alpha (°) 75.6675 +/- 0.0011

beta (°) 86.6047 +/- 0.0013

gamma (°) 75.932 +/- 0.002

Volume (A**3) 544.88 +/- 0.03
Mosaicity (°) 0.377 +/- 0.003

Symmetry used in scalepack	p1
a (Angstrom)	6.5117 +/- 0.0002
b (Angstrom)	7.9405 +/- 0.0002
c (Angstrom)	11.2128 +/- 0.0005
alpha (°)	75.6675 +/- 0.0011
beta (°)	86.6047 +/- 0.0013
gamma (°)	75.932 +/- 0.002
Volume (A**3)	544.88 +/- 0.03
Mosaicity (°)	0.377 +/- 0.003

Data collection

Summary

Total number of images collected	120
Total exposure time	31.6 minutes
Data collection exposure time	30.3 minutes
Data collection wall-clock time	44.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 50.00mA
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°	16 seconds	Yes
data collection	s02f	21	`42.0`° omega	2.000°	16 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`1`
Overload or incomplete profile	`130`
Sigma cutoff	`11`
High resolution limit	`2`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`3278`
Number of 'partial' reflections	`2994`
Total number of integrated reflections	`4559`
Total number of unique reflections	`2144`
Data completeness	`85.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`184.1`
Average Sigma(I)	`6.6`
Overall R-merge (linear)	`0.040`

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	0.023	0.019
Rw	0.043	0.040
Max Transmission Factor	0.988E+00
Min Transmission Factor	0.880E+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/