4EM2

seleno-methionine staphylococcus aureus MarR in complex with salicylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-19
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	84.191, 84.191, 61.452
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.080
Rwork	0.201
R-free	0.27200
Structure solution method	MAD
RMSD bond length	0.021
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.150
High resolution limit [Å]	2.080	2.080
Rmerge	0.051	0.536
Number of reflections	15461
<I/σ(I)>	39.1	4.6
Completeness [%]	99.9	99.9
Redundancy	6.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	38% 5000 MME, 1M LiSO4, 0.1M Tris PH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	8	298	38% 5000 MME, 1M LiSO4, 0.1M Tris PH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 298K