9IEY

DTH-treated FeSII from Azotobacter beijerinckii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	34.825, 32.070, 92.819
Unit cell angles	90.00, 90.30, 90.00

Refinement procedure

Resolution	46.409 - 1.700
R-factor	0.191
Rwork	0.191
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (phenix-dev-5330)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.409	1.750
High resolution limit [Å]	1.700	1.700
Rmeas	0.060	1.052
Number of reflections	30816	1608
<I/σ(I)>	12.48	0.96
Completeness [%]	88.1	48.8
Redundancy	3.2
CC(1/2)	0.998	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	25% PEG 3350, Bis Tris 100mM Bis Tris pH5.5, 200 mM Ammonium acetate, 5 mM DTH