EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src007

Report generated Jan 17, 2001; 14:26:56

Unit cell

3263 reflections with 1.02°<theta<27.48° (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 10.1254 +/- 0.0016

b (Angstrom) 10.579 +/- 0.002

c (Angstrom) 17.772 +/- 0.004

alpha (°) 89.927 +/- 0.005

beta (°) 89.958 +/- 0.006

gamma (°) 93.545 +/- 0.006

Volume (A**3) 1899.9 +/- 0.6
Mosaicity (°) 0.703 +/- 0.012

Symmetry used in scalepack	p1
a (Angstrom)	10.1254 +/- 0.0016
b (Angstrom)	10.579 +/- 0.002
c (Angstrom)	17.772 +/- 0.004
alpha (°)	89.927 +/- 0.005
beta (°)	89.958 +/- 0.006
gamma (°)	93.545 +/- 0.006
Volume (A**3)	1899.9 +/- 0.6
Mosaicity (°)	0.703 +/- 0.012

Data collection

Summary

Total number of images collected	129
Total exposure time	43.5 minutes
Data collection exposure time	38.4 minutes
Data collection wall-clock time	53.2 minutes

Experimental Conditions

Wavelength	0.71073 A

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Generator setting	Detector distance	Used in scaling
cell determination	i01f	15	`15.0`° phi	1.000°	20 seconds	50.00kV 65.00mA	30.00 mm	No
data collection	s01f	90	`180.0`° phi	2.000°	20 seconds	50.00kV 80.00mA	45.00 mm	Yes
data collection	s02f	24	`48.0`° omega	2.000°	20 seconds	50.00kV 80.00mA	45.00 mm	Yes

Scaling

Deleted observations

Zero sigma or profile test	`7689`
Overload or incomplete profile	`80`
Sigma cutoff	`36`

Final Data Set

Scale factor	1.00
Number of 'full' reflections	`4661`
Number of 'partial' reflections	`16385`
Total number of integrated reflections	`5854`
Total number of unique reflections	`4215`
Data completeness	`38.1%`
Resolution range	99.00-0.70 A
Theta range	0.21°-30.51°
Average Intensity	`22.2`
Average Sigma(I)	`10.2`
Overall R-merge (linear)	`0.156`

Crystal Information

Collection Temperature	150 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.072	0.089
Rw	0.130	0.145
Max Transmission Factor	0.522E+00
Min Transmission Factor	0.522E+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/