9T0V

Crystal structure of H416C NikA mutant from Escherichia coli in complex with Fe(III)-EDTA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2021-06-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	86.688, 94.924, 124.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.569 - 2.542
R-factor	0.2064
Rwork	0.204
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.718
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.460	2.700
High resolution limit [Å]	2.540	2.540
Number of reflections	34187	5256
<I/σ(I)>	4.9
Completeness [%]	99.2
Redundancy	6.62
CC(1/2)	0.970	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.9 M Ammonium sulfate 100 mM sodium acetate pH 4.6