5ON9

Crystal structure of NikA in complex with reduced Fe-L1 (N-(2-hydroxybenzyl)-N'-(2-thiomethylbenzyl)-N,N'-ethylenediamine diacetic acid)

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	2017-03-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979763
Spacegroup name	P 21 21 21
Unit cell lengths	86.900, 94.100, 124.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.021 - 1.700
R-factor	0.1784
Rwork	0.177
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mvw
RMSD bond length	0.005
RMSD bond angle	0.957
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]	47.050
High resolution limit [Å]	1.700
Number of reflections	112782
<I/σ(I)>	20.69
Completeness [%]	100.0
Redundancy	7.36

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 ammonium sulfate