4XKN

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979621
Spacegroup name	P 21 21 21
Unit cell lengths	62.490, 67.200, 115.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 1.850
R-factor	0.152
Rwork	0.150
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ofj
RMSD bond length	0.008
RMSD bond angle	1.106
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]	45.760	1.950
High resolution limit [Å]	1.850	1.850
Number of reflections	42182
<I/σ(I)>	16.89	2.94
Completeness [%]	99.8	99.2
Redundancy	7	6

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 2 and 4 molar equivalents of NiCl2 and L-histidine, respectively.