8FXD

Rubrerythrin from B. pseudomallei: manganese-bound

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	2022-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	H 3
Unit cell lengths	201.874, 201.874, 69.025
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.140 - 1.580
Rwork	0.148
R-free	0.17550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.140	1.692
High resolution limit [Å]	1.580	1.580
Rmerge	0.092	0.833
Rmeas	0.115	1.161
Rpim	0.069	0.807
Number of reflections	108953	5450
<I/σ(I)>	9.5
Completeness [%]	93.7	59.3
Redundancy	5.2	3.1
CC(1/2)	0.998	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	0.138 M Li2SO4, 0.92 M BTP, pH 8, 22.08% PEG 3350, 0.8 mM MnCl2