9HT5

Structure of YIUA from Yersinia ruckeri with Iron and nitrilotriacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2024-11-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.77296
Spacegroup name	P 1
Unit cell lengths	39.146, 59.386, 101.171
Unit cell angles	101.36, 94.49, 100.54

Refinement procedure

Resolution	54.780 - 2.140
R-factor	0.20728
Rwork	0.205
R-free	0.25343
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.780	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.170	0.960
Rpim	0.170	0.960
Number of reflections	47589	3904
<I/σ(I)>	4.4	1.2
Completeness [%]	98.9
Redundancy	3.7
CC(1/2)	0.980	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	12.5% (w/v) PEG 1000; 12.5% (w/v) PEG 3350; 12.5% (v/v) MPD; 0.02 M alcohols; 0.1 M MES/imidazole pH 6.5 (Molecular Dimensions Morpheus D4)