9BU9

Mixed-valent (2/3) dimanganese 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	2023-10-26
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	86.098, 127.981, 138.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.150 - 1.390
R-factor	0.1641
Rwork	0.164
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.150	1.440
High resolution limit [Å]	1.390	1.390
Number of reflections	305383	30269
<I/σ(I)>	15.69
Completeness [%]	100.0	99.95
Redundancy	13.3
CC(1/2)	0.999	0.345

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	19% PEG 5000 MME, 0.1M MES, 0.2M Ammonium sulfate, 10% glycerol