6J2S

Structure of HitA bound to gallium from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	50.930, 100.460, 58.540
Unit cell angles	90.00, 109.55, 90.00

Refinement procedure

Resolution	48.354 - 1.730
R-factor	0.177681264117
Rwork	0.176
R-free	0.20893
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ivy
RMSD bond length	0.007
RMSD bond angle	0.844
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	1.790
High resolution limit [Å]	1.730	1.730
Rmerge	0.088	0.450
Rmeas	0.120	0.616
Rpim	0.082	0.423
Number of reflections	51047
<I/σ(I)>	9.3
Completeness [%]	88.0
Redundancy	3.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 3350, Sodium-cacodylate, Magnesium acetate