EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src325

Report generated Aug 14, 2000; 14:09:47

Unit cell

1747 reflections with 2.91°<theta<38.57° (resolution between 7.00A and 0.57A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 5.9511 +/- 0.0002

b (Angstrom) 7.9054 +/- 0.0003

c (Angstrom) 10.5443 +/- 0.0004

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 496.07 +/- 0.03
Mosaicity (°) 0.403 +/- 0.003

Symmetry used in scalepack	p222
a (Angstrom)	5.9511 +/- 0.0002
b (Angstrom)	7.9054 +/- 0.0003
c (Angstrom)	10.5443 +/- 0.0004
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	496.07 +/- 0.03
Mosaicity (°)	0.403 +/- 0.003

Data collection

Summary

Total number of images collected	110
Total exposure time	35.7 minutes
Data collection exposure time	34.4 minutes
Data collection wall-clock time	47.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 75.00mA
Crystal to detector distance	35.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	88	`176.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	14	`28.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`113`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2259`
Number of 'partial' reflections	`2003`
Total number of integrated reflections	`3094`
Total number of unique reflections	`806`
Data completeness	`49.0%`
Resolution range	7.00-0.57 A
Theta range	2.91°-38.57°
Average Intensity	`532.5`
Average Sigma(I)	`16.1`
Overall R-merge (linear)	`0.044`

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	0.048	0.038
Rw	0.061	0.053
Max Transmission Factor	0.993E+00
Min Transmission Factor	0.869E+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/