EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src612

Report generated Dec 19, 2000; 12:02:18

Unit cell

5079 reflections with 2.91°<theta<39.39° (resolution between 7.00A and 0.56A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 9.16150 +/- 0.00010

b (Angstrom) 10.1143 +/- 0.0002

c (Angstrom) 18.1371 +/- 0.0005

alpha (°) 88.5860 +/- 0.0009

beta (°) 80.2376 +/- 0.0009

gamma (°) 70.9954 +/- 0.0016

Volume (A**3) 1565.16 +/- 0.06
Mosaicity (°) 0.342 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	9.16150 +/- 0.00010
b (Angstrom)	10.1143 +/- 0.0002
c (Angstrom)	18.1371 +/- 0.0005
alpha (°)	88.5860 +/- 0.0009
beta (°)	80.2376 +/- 0.0009
gamma (°)	70.9954 +/- 0.0016
Volume (A**3)	1565.16 +/- 0.06
Mosaicity (°)	0.342 +/- 0.002

Data collection

Summary

Total number of images collected	144
Total exposure time	47.2 minutes
Data collection exposure time	45.8 minutes
Data collection wall-clock time	63.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 90.00mA
Crystal to detector distance	40.00 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	22	`44.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	23	`46.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`523`
Sigma cutoff	`1`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`8128`
Number of 'partial' reflections	`6041`
Total number of integrated reflections	`10586`
Total number of unique reflections	`6323`
Data completeness	`34.1%`
Resolution range	7.00-0.56 A
Theta range	2.91°-39.39°
Average Intensity	`145.3`
Average Sigma(I)	`6.9`
Overall R-merge (linear)	`0.039`

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	0.053	0.048
Rw	7.817	7.914
Max Transmission Factor	0.976E+00
Min Transmission Factor	0.858E+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/