EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src496

Report generated May 30, 2001; 11:30:53

Unit cell

49691 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 20.5733 +/- 0.0005

b (Angstrom) 17.9742 +/- 0.0004

c (Angstrom) 25.3788 +/- 0.0007

alpha (°) 90.000

beta (°) 101.5825 +/- 0.0009

gamma (°) 90.000

Volume (A**3) 9193.7 +/- 0.4
Mosaicity (°) 0.582 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	20.5733 +/- 0.0005
b (Angstrom)	17.9742 +/- 0.0004
c (Angstrom)	25.3788 +/- 0.0007
alpha (°)	90.000
beta (°)	101.5825 +/- 0.0009
gamma (°)	90.000
Volume (A**3)	9193.7 +/- 0.4
Mosaicity (°)	0.582 +/- 0.002

Data collection

Summary

Total number of images collected	468
Total exposure time	13.0 hours
Data collection exposure time	13.0 hours
Data collection wall-clock time	14.1 hours

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
Crystal to detector distance	35.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	362	`362.0`° phi	1.000°	100 seconds	Yes
data collection	s02f	106	`106.0`° omega	1.000°	100 seconds	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`6993`
Overload or incomplete profile	`1374`
Sigma cutoff	`601`

Final Data Set

Scale factor	1.00
Number of 'full' reflections	`5914`
Number of 'partial' reflections	`141760`
Total number of integrated reflections	`63781`
Total number of unique reflections	`12491`
Data completeness	`86.0%`
Resolution range	99.00-0.70 A
Theta range	0.21°-30.51°
Average Intensity	`31.7`
Average Sigma(I)	`9.0`
Overall R-merge (linear)	`0.178`

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	0.095	0.088
Rw	0.233	0.231
Max Transmission Factor	0.799E+00
Min Transmission Factor	0.799E+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/