EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot061

Report generated May 23, 2001; 08:30:50

Unit cell

242259 reflections with 1.02°<theta<25.03° (resolution between 20.00A and 0.84A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 16.1733 +/- 0.0004

b (Angstrom) 17.8443 +/- 0.0005

c (Angstrom) 26.7000 +/- 0.0009

alpha (°) 77.5200 +/- 0.0011

beta (°) 77.2367 +/- 0.0012

gamma (°) 83.1240 +/- 0.0012

Volume (A**3) 7316.7 +/- 0.4
Mosaicity (°) 1.3060 +/- 0.0010

Symmetry used in scalepack	p1
a (Angstrom)	16.1733 +/- 0.0004
b (Angstrom)	17.8443 +/- 0.0005
c (Angstrom)	26.7000 +/- 0.0009
alpha (°)	77.5200 +/- 0.0011
beta (°)	77.2367 +/- 0.0012
gamma (°)	83.1240 +/- 0.0012
Volume (A**3)	7316.7 +/- 0.4
Mosaicity (°)	1.3060 +/- 0.0010

Data collection

Summary

Total number of images collected	952
Total exposure time	280.7 minutes
Data collection exposure time	278.2 minutes
Data collection wall-clock time	385.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 60mA
Crystal to detector distance	45.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
cell determination	i01f	10	`10.0`° phi	1.000°	15 seconds	No
data collection	s01f	726	`363.0`° phi	0.500°	17 seconds	Yes
data collection	s02f	85	`42.5`° omega	0.500°	17 seconds	Yes
data collection	s03f	131	`65.5`° omega	0.500°	17 seconds	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`488`
Overload or incomplete profile	`8555`
Sigma cutoff	`636`
High resolution limit	`645`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`0`
Number of 'partial' reflections	`399333`
Total number of integrated reflections	`61455`
Total number of unique reflections	`24397`
Data completeness	`94.8%`
Resolution range	20.00-0.84 A
Theta range	1.02°-25.03°
Average Intensity	`28.8`
Average Sigma(I)	`3.6`
Overall R-merge (linear)	`0.109`

Crystal Information

Collection Temperature	120 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.129	0.114
Rw	1.129	1.111
Max Transmission Factor	0.989E+00
Min Transmission Factor	0.592E+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/