EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00sot063

Report generated Jun 15, 2000; 08:30:45

Unit cell

95507 reflections with 2.91°<theta<27.88° (resolution between 7.00A and 0.76A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 10.7087 +/- 0.0010

b (Angstrom) 11.4437 +/- 0.0013

c (Angstrom) 13.7080 +/- 0.0015

alpha (°) 110.139 +/- 0.004

beta (°) 91.011 +/- 0.004

gamma (°) 96.298 +/- 0.004

Volume 1564.9 +/- 0.3
Mosaicity (°) 2.134 +/- 0.004

Data collection

Summary

Total number of images collected	729
Total exposure time	124.1 minutes
Data collection wall-clock time	208.3 minutes

Experimental Conditions

Wavelength (Angstrom)	0.71073
High voltage (kV)	50.00
Tube current (mA)	90.00

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	366	`183.0`° phi	0.500°	10 seconds	Yes
data collection	s02f	95	`47.5`° omega	0.500°	10 seconds	Yes
data collection	s03f	80	`40.0`° omega	0.500°	10 seconds	Yes
data collection	s04f	180	`90.0`° omega	0.500°	10 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`706`
Overload or incomplete profile	`1977`
Sigma cutoff	`635`
High resolution limit	`16`

Final Data Set

Scale factor range	10.00-10.00
Number of 'full' reflections	`0`
Number of 'partial' reflections	`142880`
Total number of integrated reflections	`12993`
Total number of unique reflections	`6961`
Data completeness	`92.9%`
Resolution range	7.00-0.76 A
Theta range	2.91°-27.88°
Average Intensity	`36.8`
Average Sigma(I)	`4.8`
Overall R-merge (square)	`0.054`

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	0.044	0.037
Rw	0.074	0.068
Max Transmission Factor	0.951E+00
Min Transmission Factor	0.781E+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/

Symmetry used in scalepack	p1
a (Angstrom)	10.7087 +/- 0.0010
b (Angstrom)	11.4437 +/- 0.0013
c (Angstrom)	13.7080 +/- 0.0015
alpha (°)	110.139 +/- 0.004
beta (°)	91.011 +/- 0.004
gamma (°)	96.298 +/- 0.004
Volume	1564.9 +/- 0.3
Mosaicity (°)	2.134 +/- 0.004