EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src401

Report generated May 04, 2001; 11:00:41

Unit cell

7841 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 7.4181 +/- 0.0003

b (Angstrom) 16.6837 +/- 0.0009

c (Angstrom) 27.9934 +/- 0.0014

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 3464.5 +/- 0.3
Mosaicity (°) 0.510 +/- 0.004

Symmetry used in scalepack	p222
a (Angstrom)	7.4181 +/- 0.0003
b (Angstrom)	16.6837 +/- 0.0009
c (Angstrom)	27.9934 +/- 0.0014
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	3464.5 +/- 0.3
Mosaicity (°)	0.510 +/- 0.004

Data collection

Summary

Total number of images collected	127
Total exposure time	42.8 minutes
Data collection exposure time	40.1 minutes
Data collection wall-clock time	54.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 70mA
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	90	`180.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	29	`58.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`6`
Overload or incomplete profile	`365`
Sigma cutoff	`21`
High resolution limit	`5`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`5478`
Number of 'partial' reflections	`23776`
Total number of integrated reflections	`20380`
Total number of unique reflections	`4499`
Data completeness	`99.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`5.5`
Average Sigma(I)	`1.1`
Overall R-merge (linear)	`0.180`

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	0.152	0.138
Rw	4.590	4.601
Max Transmission Factor	0.790E+00
Min Transmission Factor	0.790E+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/