EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot097

Report generated Jul 19, 2001; 10:22:46

Unit cell

13230 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 14.6339 +/- 0.0010

b (Angstrom) 7.7463 +/- 0.0006

c (Angstrom) 35.875 +/- 0.003

alpha (°) 90.000

beta (°) 91.066 +/- 0.003

gamma (°) 90.000

Volume (A**3) 4066.1 +/- 0.6
Mosaicity (°) 0.915 +/- 0.005

Symmetry used in scalepack	c2
a (Angstrom)	14.6339 +/- 0.0010
b (Angstrom)	7.7463 +/- 0.0006
c (Angstrom)	35.875 +/- 0.003
alpha (°)	90.000
beta (°)	91.066 +/- 0.003
gamma (°)	90.000
Volume (A**3)	4066.1 +/- 0.6
Mosaicity (°)	0.915 +/- 0.005

Data collection

Summary

Total number of images collected	233
Total exposure time	59.7 minutes
Data collection exposure time	57.0 minutes
Data collection wall-clock time	83.3 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA
Crystal to detector distance	45.50 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	183	`183.0`° phi	1.000°	15 seconds	Yes
data collection	s02f	42	`42.0`° omega	1.000°	15 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`46`
Overload or incomplete profile	`288`
Sigma cutoff	`23`
High resolution limit	`3`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`245`
Number of 'partial' reflections	`21064`
Total number of integrated reflections	`7547`
Total number of unique reflections	`3602`
Data completeness	`83.2%`
Resolution range	7.00-0.81 A
Theta range	2.91°-26.02°
Average Intensity	`10.6`
Average Sigma(I)	`2.2`
Overall R-merge (linear)	`0.110`

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	0.077	0.075
Rw	1.354	1.359
Max Transmission Factor	0.859. A(
Min Transmission Factor	0.859. A(

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/