EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src702

Report generated Nov 20, 2002; 09:19:02

Unit cell

75856 reflections with 1.02°<theta<27.48° (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 15.1883 +/- 0.0006

b (Angstrom) 17.5393 +/- 0.0009

c (Angstrom) 16.2352 +/- 0.0008

alpha (°) 90.000

beta (°) 108.039 +/- 0.002

gamma (°) 90.000

Volume (A**3) 4112.3 +/- 0.3

Mosaicity (°) 2.034 +/- 0.003

Symmetry used in scalepack	p2
a (Angstrom)	15.1883 +/- 0.0006
b (Angstrom)	17.5393 +/- 0.0009
c (Angstrom)	16.2352 +/- 0.0008
alpha (°)	90.000
beta (°)	108.039 +/- 0.002
gamma (°)	90.000
Volume (A**3)	4112.3 +/- 0.3
Mosaicity (°)	2.034 +/- 0.003

Data collection

Summary

Total number of images collected	172
Total exposure time	56.3 minutes
Data collection exposure time	54.6 minutes
Data collection wall-clock time	111.7 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 50mA

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°	10 seconds	45.00 mm	No
data collection	s01f	146	`292.0`° phi	2.000°	20 seconds	30.00 mm	Yes
data collection	s02f	16	`32.0`° omega	2.000°	20 seconds	30.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`18`
Overload or incomplete profile	`2163`
Sigma cutoff	`733`
High resolution limit	`540`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`703`
Number of 'partial' reflections	`108982`
Total number of integrated reflections	`31197`
Total number of unique reflections	`8740`
Data completeness	`90.7%`
Resolution range	20.00-0.77 A
Theta range	1.02°-27.48°
Average Intensity	`21.0`
Average Sigma(I)	`2.2`
Overall R-merge (linear)	`0.115`

Crystal Information

Collection Temperature	120 K
Crystal Size	0.12 x 0.1 x 0.06
Crystal Colour	colourless
Crystal Shape	block

SORTAV Absorption correction

Max Transmission Factor	0.79108
Min Transmission Factor	0.61915

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/