9YPI

MboA HDO apo structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-01-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	156.420, 156.420, 157.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.610 - 2.490
R-factor	0.1878
Rwork	0.187
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.513
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (2.0_5761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.610	2.550
High resolution limit [Å]	2.490	2.490
Rmerge	0.354	2.495
Rmeas	0.367	2.588
Rpim	0.097	0.686
Number of reflections	65471	4774
<I/σ(I)>	11	1.8
Completeness [%]	95.0	100
Redundancy	26.98	27.39
CC(1/2)	0.997	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	MboA crystals were prepared via the hanging drop vapor diffusion method. Hanging drops were prepared by combining equal volumes of MboA (18 mg per mL) protein solution and reservoir solution (1.2 M lithium sulfate and 0.1 M sodium acetate, pH 4.6) for a total drop volume of 2 uL. Crystals typically grew in about approximately 1 to 2 weeks. Crystals were cryoprotected with the addition of 0.75 uL of 40% glycerol in 0.1 M sodium acetate, pH 4.6 and flash frozen in LN2