5ON1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2012-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9840
Spacegroup name	P 21 21 21
Unit cell lengths	87.138, 94.896, 125.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.223 - 1.700
R-factor	0.177
Rwork	0.175
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mvw
RMSD bond length	0.005
RMSD bond angle	0.948
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]	44.830
High resolution limit [Å]	1.700
Number of reflections	114445
<I/σ(I)>	28.28
Completeness [%]	99.9
Redundancy	6.52

Crystallization Conditions

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