9IEZ

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	2023-11-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	35.130, 32.730, 93.390
Unit cell angles	90.00, 90.73, 90.00

Refinement procedure

Resolution	26.800 - 1.450
R-factor	0.2273
Rwork	0.226
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.876
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.691	1.490
High resolution limit [Å]	1.450	1.450
Rmeas	0.068	5.145
Number of reflections	71490	5132
<I/σ(I)>	7.35	0.29
Completeness [%]	97.1	93.2
Redundancy	3.064	3.00370226032736
CC(1/2)	0.998	0.306

Crystallization Conditions

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