4XKQ

Crystal structure of NikA from Staphylococcus aureus in complex with Ni(L-His)2 (co-crystallization with Ni(II) and CD medium supernatant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00446
Spacegroup name	P 21 21 21
Unit cell lengths	62.500, 67.220, 116.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.770 - 1.900
R-factor	0.157
Rwork	0.155
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ofj
RMSD bond length	0.010
RMSD bond angle	1.249
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.770	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	39047
<I/σ(I)>	13.6	3.14
Completeness [%]	99.4	97.7
Redundancy	6.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	27% PEG 3350, 0.1 M HEPES pH 7.0 - protein pre-incubated with NiCl2 and CD medium supernatant.