7R2R

Crystal structure of a flavodiiron protein D52K/S262Y mutant in the reduced state from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-14
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8726
Spacegroup name	I 1 2 1
Unit cell lengths	88.955, 64.240, 146.850
Unit cell angles	90.00, 91.38, 90.00

Refinement procedure

Resolution	44.781 - 2.198
Rwork	0.209
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FlRd
RMSD bond length	0.008
RMSD bond angle	0.561
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1436)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.440	2.290
High resolution limit [Å]	2.198	2.200
Number of reflections	42882	6547
<I/σ(I)>	6.3
Completeness [%]	98.7
Redundancy	5.1
CC(1/2)	0.984	0.585

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 PEG4000 and 23-25% v/v 2-propanol