EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot043

Report generated Apr 30, 2002; 08:28:38

Unit cell

8376 reflections with 1.02°<theta<26.02° (resolution between 20.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 13.4082 +/- 0.0008

b (Angstrom) 15.8474 +/- 0.0010

c (Angstrom) 17.0228 +/- 0.0015

alpha (°) 73.042 +/- 0.008

beta (°) 74.733 +/- 0.004

gamma (°) 68.046 +/- 0.003

Volume (A**3) 3160.0 +/- 0.4
Mosaicity (°) 0.542 +/- 0.006

Symmetry used in scalepack	p1
a (Angstrom)	13.4082 +/- 0.0008
b (Angstrom)	15.8474 +/- 0.0010
c (Angstrom)	17.0228 +/- 0.0015
alpha (°)	73.042 +/- 0.008
beta (°)	74.733 +/- 0.004
gamma (°)	68.046 +/- 0.003
Volume (A**3)	3160.0 +/- 0.4
Mosaicity (°)	0.542 +/- 0.006

Data collection

Summary

Total number of images collected	211
Total exposure time	11.5 hours
Data collection exposure time	11.2 hours
Data collection wall-clock time	11.7 hours

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Detector distance	Used in scaling
cell determination	i01f	10	`10.0`° phi	1.000°	100 seconds	45.00 mm	No
data collection	s01f	181	`362.0`° phi	2.000°	200 seconds	40.00 mm	Yes
data collection	s02f	20	`40.0`° omega	2.000°	200 seconds	40.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`6629`
Overload or incomplete profile	`222`
Sigma cutoff	`117`
High resolution limit	`212`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`5133`
Number of 'partial' reflections	`38669`
Total number of integrated reflections	`24504`
Total number of unique reflections	`9698`
Data completeness	`78.3%`
Resolution range	20.00-0.81 A
Theta range	1.02°-26.02°
Average Intensity	`1.1`
Average Sigma(I)	`0.7`
Overall R-merge (linear)	`0.270`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	1.02043
Min Transmission Factor	0.98573

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/