5DUC

Crystal structure of M. tuberculosis EchA6 bound to ligand GSK951A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-07
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.340, 119.230, 171.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.900 - 2.704
R-factor	0.1896
Rwork	0.187
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3he2
RMSD bond length	0.009
RMSD bond angle	1.378
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.900	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.098	0.359
Number of reflections	29564
<I/σ(I)>	25.8	7.3
Completeness [%]	99.6	97.5
Redundancy	11.5	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M sodium cacodylate, 1.0 M tri-sodium citrate, cryoprotected adding 20 % glycerol