8SM6

Aerobic, Diiron(III)-metalated SfbO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	86.333, 128.501, 138.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.320 - 1.390
R-factor	0.1535
Rwork	0.153
R-free	0.16550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.847
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.320	1.440
High resolution limit [Å]	1.390	1.390
Number of reflections	306646	201888
<I/σ(I)>	18.43
Completeness [%]	99.4	94.5
Redundancy	12.3	7
CC(1/2)	0.999	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	4 mg/mL protein concentration, 21% PEG 5000 MME, 0.1 M MES pH 6.0, 0.2 M Ammonium sulfate, and 10% v/v glycerol