3OL3

Crystal structure of a putative uncharacterized protein from Mycobacterium smegamtis, an ortholog of Rv0543c, iodide phased

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-19
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	71.870, 72.900, 45.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1985
Rwork	0.197
R-free	0.23580
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.235
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (EP)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	8.720	2.000
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.084	0.057	0.537
Number of reflections	17265	394	1149
<I/σ(I)>	21.83	46.7	4
Completeness [%]	96.5	100	88.5
Redundancy	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP			52.57 mg/mL MysmA.17112.a.A1 PS00688 in 25 mM Hepes pH 7.5, 0.5 M NaCl, 5% glycerol grown against JCSG+ screen conditions D2, 0.2 M MgCl2, 0.1 M Na Hepes pH 7.5, 30% PEG 400 and soaked against 1.0 M NaI, 0.2 M MgCl2, 0.1 M Na Hepes pH 7.0, 35% PEG 400 for 5 minutes, crystal tracking ID 217009d2, VAPOR DIFFUSION, SITTING DROP