EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src207

Report generated Apr 17, 2002; 12:29:45

Unit cell

5841 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 5.7881 +/- 0.0002

b (Angstrom) 17.4989 +/- 0.0009

c (Angstrom) 19.4627 +/- 0.0013

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 1971.29 +/- 0.18
Mosaicity (°) 0.449 +/- 0.004

Symmetry used in scalepack	p222
a (Angstrom)	5.7881 +/- 0.0002
b (Angstrom)	17.4989 +/- 0.0009
c (Angstrom)	19.4627 +/- 0.0013
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	1971.29 +/- 0.18
Mosaicity (°)	0.449 +/- 0.004

Data collection

Summary

Total number of images collected	100
Total exposure time	78.1 minutes
Data collection exposure time	74.5 minutes
Data collection wall-clock time	87.7 minutes

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	j01f	10	`10.0`° phi	1.000°	20 seconds	45.00 mm	No
data collection	s01f	89	`178.0`° phi	2.000°	50 seconds	30.00 mm	Yes
Phi/Chi	i01f - i01f	1			15 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`15`
Overload or incomplete profile	`209`
Sigma cutoff	`57`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`1608`
Number of 'partial' reflections	`15797`
Total number of integrated reflections	`12404`
Total number of unique reflections	`2640`
Data completeness	`99.5%`
Resolution range	20.40-0.77 A
Theta range	1.00°-27.48°
Average Intensity	`6.6`
Average Sigma(I)	`0.9`
Overall R-merge (linear)	`0.141`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	0.05028
Min Transmission Factor	0.02585

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/