4XKR

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	61.803, 67.373, 115.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.543 - 1.750
R-factor	0.1732
Rwork	0.172
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ofj
RMSD bond length	0.008
RMSD bond angle	1.125
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]	45.540	1.800
High resolution limit [Å]	1.750	1.750
Number of reflections	47766
<I/σ(I)>	14.6	3.36
Completeness [%]	96.6	96.4
Redundancy	4.4	4.5

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 CDdeltaHis medium supernatant.