6N8A

Crystal structure of selenomethionine-containing AcaB from uropathogenic E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	I 21 3
Unit cell lengths	169.168, 169.168, 169.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 3.401
R-factor	0.224431912849
Rwork	0.223
R-free	0.24929
RMSD bond length	0.002
RMSD bond angle	0.501
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	AutoSol
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.830	48.830	3.670
High resolution limit [Å]	3.400	9.000	3.400
Rmerge	0.115	0.065	0.350
Rmeas	0.117	0.066	0.355
Rpim	0.020	0.011	0.058
Number of reflections	11255	645	2310
<I/σ(I)>	31.1
Completeness [%]	100.0	99.4	100
Redundancy	35.1	32.2	36.9
CC(1/2)	0.999	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris, pH 8.0, 23% (w/v) PEG 350 monomethyl ether, in the presence of alpha-chymotrypsin