EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src394

Report generated Apr 30, 2001; 11:25:09

Unit cell

13914 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 23.8267 +/- 0.0004

b (Angstrom) 12.9976 +/- 0.0003

c (Angstrom) 22.1794 +/- 0.0005

alpha (°) 90.000

beta (°) 108.1552 +/- 0.0012

gamma (°) 90.000

Volume (A**3) 6526.8 +/- 0.2
Mosaicity (°) 0.473 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	23.8267 +/- 0.0004
b (Angstrom)	12.9976 +/- 0.0003
c (Angstrom)	22.1794 +/- 0.0005
alpha (°)	90.000
beta (°)	108.1552 +/- 0.0012
gamma (°)	90.000
Volume (A**3)	6526.8 +/- 0.2
Mosaicity (°)	0.473 +/- 0.002

Data collection

Summary

Total number of images collected	171
Total exposure time	45.4 minutes
Data collection exposure time	44.0 minutes
Data collection wall-clock time	63.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 65mA
Crystal to detector distance	40.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	163	`260.8`° phi	1.600°	16 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`3`
Overload or incomplete profile	`473`
Sigma cutoff	`22`
High resolution limit	`13`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2087`
Number of 'partial' reflections	`28405`
Total number of integrated reflections	`20531`
Total number of unique reflections	`7643`
Data completeness	`97.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`69.8`
Average Sigma(I)	`3.3`
Overall R-merge (linear)	`0.068`

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	0.075	0.066
Rw	1.962	1.909
Max Transmission Factor	0.991E+00
Min Transmission Factor	0.804E+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/