7R1H

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-21
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9763
Spacegroup name	I 1 2 1
Unit cell lengths	88.851, 64.787, 146.560
Unit cell angles	90.00, 91.53, 90.00

Refinement procedure

Resolution	75.157 - 1.960
Rwork	0.201
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FlRd
RMSD bond length	0.009
RMSD bond angle	0.650
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]	75.180	2.050
High resolution limit [Å]	1.960	1.960
Rpim	0.083	0.357
Number of reflections	60345	8881
<I/σ(I)>	5.5
Completeness [%]	98.2
Redundancy	2.3
CC(1/2)	0.969	0.692

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