EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src497

Report generated May 29, 2001; 08:22:21

Unit cell

80010 reflections with 1.00°<theta<26.02° (resolution between 20.40A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 24.7998 +/- 0.0003

b (Angstrom) 16.6806 +/- 0.0002

c (Angstrom) 24.9057 +/- 0.0003

alpha (°) 90.000

beta (°) 107.1610 +/- 0.0010

gamma (°) 90.000

Volume (A**3) 9844.2 +/- 0.2
Mosaicity (°) 0.4620 +/- 0.0010

Symmetry used in scalepack	p2
a (Angstrom)	24.7998 +/- 0.0003
b (Angstrom)	16.6806 +/- 0.0002
c (Angstrom)	24.9057 +/- 0.0003
alpha (°)	90.000
beta (°)	107.1610 +/- 0.0010
gamma (°)	90.000
Volume (A**3)	9844.2 +/- 0.2
Mosaicity (°)	0.4620 +/- 0.0010

Data collection

Summary

Total number of images collected	504
Total exposure time	335.3 minutes
Data collection exposure time	331.1 minutes
Data collection wall-clock time	393.3 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	i01f	10	`10.0`° phi	1.000°	25 seconds	60.00 mm	No
data collection	s01f	362	`362.0`° phi	1.000°	40 seconds	45.00 mm	Yes
data collection	s02f	64	`64.0`° omega	1.000°	40 seconds	45.00 mm	Yes
data collection	s03f	68	`68.0`° omega	1.000°	40 seconds	45.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`48`
Overload or incomplete profile	`2780`
Sigma cutoff	`173`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`15249`
Number of 'partial' reflections	`156078`
Total number of integrated reflections	`97975`
Total number of unique reflections	`20048`
Data completeness	`99.4%`
Resolution range	20.40-0.81 A
Theta range	1.00°-26.02°
Average Intensity	`10.0`
Average Sigma(I)	`1.3`
Overall R-merge (linear)	`0.175`

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	0.199	0.190
Rw	4.099	4.177
Max Transmission Factor	0.713E+00
Min Transmission Factor	0.713E+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/