7R2S

Crystal structure of a flavodiiron protein D52K mutant from Escherichia coli pressurized with krypton gas

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9724
Spacegroup name	I 1 2 1
Unit cell lengths	88.952, 64.425, 147.080
Unit cell angles	90.00, 91.46, 90.00

Refinement procedure

Resolution	52.340 - 2.194
Rwork	0.254
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	FlRd
RMSD bond length	0.013
RMSD bond angle	0.572
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]	52.340	2.300
High resolution limit [Å]	2.194	2.200
Number of reflections	41634	6564
<I/σ(I)>	5.7
Completeness [%]	96.2
Redundancy	2.6
CC(1/2)	0.987	0.645

Crystallization Conditions

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