8FVV

Rubrerythrin from B. pseudomallei: iron-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	2022-10-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	H 3
Unit cell lengths	202.170, 202.170, 69.825
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.900 - 1.930
Rwork	0.161
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.380
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP (8FUH)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.900	29.900	2.070
High resolution limit [Å]	1.930	5.420	1.930
Rmerge	0.230	0.062	1.898
Rmeas	0.241	0.065
Rpim	0.073	0.019	0.607
Number of reflections	61079	3594	3595
<I/σ(I)>	8.9	26.2	1.5
Completeness [%]	92.4	100	61.4
Redundancy	10.8	11	10.7
CC(1/2)	0.995	0.999	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.75	273	0.15 M lithium sulfate 30% PEG 3350 0.1 M BTP pH 6.75 1 mM iron chloride