9P19

B. pseudomallei rubrerythrin room temperature 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]	293
Detector technology	PIXEL
Collection date	2023-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	H 3
Unit cell lengths	203.363, 203.363, 69.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.350 - 1.930
R-factor	0.1868
Rwork	0.185
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.032
Data reduction software	FAST_DP
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.350	1.970
High resolution limit [Å]	1.930	1.930
Rmerge	0.258	5.427
Rpim	0.196	3.395
Number of reflections	154394	4616
<I/σ(I)>	5.2	0.6
Completeness [%]	100.0	100
Redundancy	5.4	5.3
CC(1/2)	0.990	0.197

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	293	0.1 M HEPES pH 7.3, 0.1 M lithium sulfate, 25% PEG 20,000