4IUH

Crystal structure of NreA of Staphylococcus carnosus with bound iodide

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	2011-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.92
Spacegroup name	P 43 21 2
Unit cell lengths	85.490, 85.490, 91.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.351 - 2.197
R-factor	0.2049
Rwork	0.203
R-free	0.25030
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.351	2.560
High resolution limit [Å]	2.197	2.197
Number of reflections	22412
Completeness [%]	100.0	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5 % (w/v) PEG 1.000, 12.5 % (w/v) PEG 3350, 12.5 % (v/v) 2-methyl-2,4-pentanediol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M bicine/Trizma base, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5 % (w/v) PEG 1.000, 12.5 % (w/v) PEG 3350, 12.5 % (v/v) 2-methyl-2,4-pentanediol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M bicine/Trizma base, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5 % (w/v) PEG 1.000, 12.5 % (w/v) PEG 3350, 12.5 % (v/v) 2-methyl-2,4-pentanediol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M bicine/Trizma base, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K