9QN0

Fe(II)-2-oxoglutarate-dependent pseudomonal iron uptake factor C in complex with 2,4-PDCA (Mn)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	H 3
Unit cell lengths	81.230, 81.230, 226.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.750 - 1.900
R-factor	0.1636
Rwork	0.163
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.027
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.480	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.089	0.867
Rmeas	0.093	0.911
Rpim	0.029	0.277
Number of reflections	43944	2184
<I/σ(I)>	18.9	1.7
Completeness [%]	99.9	98.3
Redundancy	5.4	5.4
CC(1/2)	0.997	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	0.2 M Imidazole malate, pH 5.5 33 % v/v PEG 600