9HT3

Crystal structure of PA0884, the SBP component of a Pseudomonas aeruginosa PAO1 Tripartite ATP-independent Periplasmic (TRAP) transporter, complexed with itaconate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	34.206, 117.490, 166.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.070 - 1.800
R-factor	0.18783
Rwork	0.185
R-free	0.23205
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.575
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.070	50.070	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.308	0.055	3.617
Rmeas	0.333	0.059	3.908
Rpim	0.126	0.022	1.469
Number of reflections	63463	6884	49762
<I/σ(I)>	7.1
Completeness [%]	100.0
Redundancy	13.1	11.1	13.6
CC(1/2)	0.995	0.998	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	JCSG-plus HT-96 D12: 0.04 M Potassium phosphate monobasic, 16 % w/v PEG 8000, 20 % v/v Glycerol