5ON5

Crystal structure of NikA in complex with Fe-L2 (Fe-L2 (N-(2-hydroxy-3-methoxybenzyl)-N'-(2-thiomethylbenzyl)- N,N'-ethylenediamine diacetic acid) after dioxygen oxidation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	93
Detector technology	CCD
Collection date	2017-02-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9797
Spacegroup name	P 21 21 21
Unit cell lengths	86.819, 94.251, 124.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.410 - 1.700
R-factor	0.1812
Rwork	0.180
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mvw
RMSD bond length	0.005
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	47.130
High resolution limit [Å]	1.700
Number of reflections	112813
<I/σ(I)>	18.82
Completeness [%]	99.9
Redundancy	6.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	100 mM sodium acetate, pH 4.6 1.7 M Ammonium sulfate