9QQ4

Mini-bacterioferritin from Candidatus Methanoperedens species BLZ2 as isolated form at 1.07-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 63
Unit cell lengths	87.608, 87.608, 131.374
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.870 - 1.070
R-factor	0.1087
Rwork	0.108
R-free	0.12540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.267
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.871	1.129
High resolution limit [Å]	1.067	1.067
Rmerge	0.082	1.052
Rmeas	0.084	1.154
Rpim	0.020	0.466
Number of reflections	221484	11074
<I/σ(I)>	18.5	1.7
Completeness [%]	95.8	58.4
Redundancy	15.7	5.9
CC(1/2)	0.999	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	The crystal was obtained from an initial screening using the sitting drop method performed on a 96-well MRC 2-well polystyrene crystallisation plate (SWISSCI, Switzerland) at 20 degree Celsius under a pure N2 atmosphere. The plate was filled with 90 uL crystallisation solution in the large reservoir and the purified protein solution concentrated to 4.4 mg/mL was spotted in the small reservoirs by mixing 0.5 uL purified protein with 0.5 uL crystallisation solution using an OryxNano robot (Douglas Instruments Ltd, UK). The crystallisation solution was composed of: 20 % v/v Jeffamine M-600 pH 7.0, and 100 mM HEPES pH 7.5. Once prepared, the plate was transferred to an anaerobic chamber containing an N2/H2 (97/3 percent) atmosphere for long-term storage. Prior liquid nitrogen freezing, the crystal was soaked in the crystallization solution supplemented with 25 % v/v glycerol for a few seconds.