7R2O

Crystal structure of a flavodiiron protein S262Y mutant in the oxidized state from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	169.968, 64.019, 88.882
Unit cell angles	90.00, 120.42, 90.00

Refinement procedure

Resolution	58.670 - 1.850
R-factor	0.1837
Rwork	0.184
R-free	0.18370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FlRd
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.670	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	70227	70227
<I/σ(I)>	5.68
Completeness [%]	99.4
Redundancy	3.4
CC(1/2)	0.992	0.385

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	0.1 M sodium citrate pH 5.6, 20-23% w/v PEG 4000 and 23-25% v/v 2-propanol