7L4S

Crystal structure of the OxyR regulatory domain of Shewanella oneidensis MR-1, reduced form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	173
Detector technology	PIXEL
Collection date	2016-04-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 32
Unit cell lengths	83.998, 83.998, 185.141
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.000 - 2.400
R-factor	0.1931
Rwork	0.174
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i69
RMSD bond length	0.005
RMSD bond angle	0.890
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.104	0.509
Number of reflections	57163	2815
<I/σ(I)>	7.7
Completeness [%]	99.9	100
Redundancy	4.1	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	Drops were made by combining 1 ul of SoOxyR C203S RD with 1 ul of mother liquor containing 4.0 M ammonium acetate and 0.1 M Bis-Tris propane pH 7.0. Rod-shaped crystals appeared within 3 to 4 days.