EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01esp301

Report generated Sep 26, 2001; 08:46:12

Unit cell

16617 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) 10.9877 +/- 0.0007

b (Angstrom) 11.9703 +/- 0.0008

c (Angstrom) 22.4663 +/- 0.0018

alpha (°) 90.009 +/- 0.003

beta (°) 89.990 +/- 0.003

gamma (°) 89.995 +/- 0.002

Volume (A**3) 2954.9 +/- 0.4
Mosaicity (°) 0.577 +/- 0.005

Symmetry used in scalepack	p1
a (Angstrom)	10.9877 +/- 0.0007
b (Angstrom)	11.9703 +/- 0.0008
c (Angstrom)	22.4663 +/- 0.0018
alpha (°)	90.009 +/- 0.003
beta (°)	89.990 +/- 0.003
gamma (°)	89.995 +/- 0.002
Volume (A**3)	2954.9 +/- 0.4
Mosaicity (°)	0.577 +/- 0.005

Data collection

Summary

Total number of images collected	301
Total exposure time	491.9 minutes
Data collection exposure time	486.1 minutes
Data collection wall-clock time	526.7 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°	35 seconds	30.00 mm	No
data collection	s01f	259	`259.0`° phi	1.000°	100 seconds	40.00 mm	Yes
data collection	s02f	32	`32.0`° omega	1.000°	100 seconds	40.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`4590`
Overload or incomplete profile	`388`
Sigma cutoff	`63`
High resolution limit	`4`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`1849`
Number of 'partial' reflections	`39141`
Total number of integrated reflections	`17202`
Total number of unique reflections	`9886`
Data completeness	`72.8%`
Resolution range	20.00-0.77 A
Theta range	1.02°-27.48°
Average Intensity	`2.4`
Average Sigma(I)	`1.5`
Overall R-merge (linear)	`0.146`

Crystal Information

Collection Temperature	120 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction

Max Transmission Factor	0.75867
Min Transmission Factor	0.73226

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/