EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot020

Report generated Mar 26, 2001; 10:02:35

Unit cell

8063 reflections with 1.02°<theta<25.03° (resolution between 20.00A and 0.84A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 8.0773 +/- 0.0014

b (Angstrom) 11.839 +/- 0.002

c (Angstrom) 22.695 +/- 0.006

alpha (°) 91.840 +/- 0.006

beta (°) 90.067 +/- 0.007

gamma (°) 89.953 +/- 0.010

Volume (A**3) 2169.2 +/- 0.8
Mosaicity (°) 1.379 +/- 0.015

Symmetry used in scalepack	p1
a (Angstrom)	8.0773 +/- 0.0014
b (Angstrom)	11.839 +/- 0.002
c (Angstrom)	22.695 +/- 0.006
alpha (°)	91.840 +/- 0.006
beta (°)	90.067 +/- 0.007
gamma (°)	89.953 +/- 0.010
Volume (A**3)	2169.2 +/- 0.8
Mosaicity (°)	1.379 +/- 0.015

Data collection

Summary

Total number of images collected	104
Total exposure time	50.7 minutes
Data collection exposure time	47.3 minutes
Data collection wall-clock time	58.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA

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°	20 seconds	35.00 mm	No
data collection	s01f	94	`282.0`° phi	3.000°	30 seconds	30.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`1641`
Overload or incomplete profile	`176`
Sigma cutoff	`57`
High resolution limit	`288`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2610`
Number of 'partial' reflections	`30184`
Total number of integrated reflections	`16103`
Total number of unique reflections	`6362`
Data completeness	`84.3%`
Resolution range	20.00-0.84 A
Theta range	1.02°-25.03°
Average Intensity	`2.1`
Average Sigma(I)	`1.0`
Overall R-merge (linear)	`0.214`

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	0.277	0.141
Rw	0.142	0.259
Max Transmission Factor	0.815E+00
Min Transmission Factor	0.815E+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/