6WYI

Crystal structure of EchA19, enoyl-CoA hydratase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 3 2 1
Unit cell lengths	75.413, 75.413, 68.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.710 - 1.915
R-factor	0.1846
Rwork	0.182
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f47
RMSD bond length	0.010
RMSD bond angle	1.035
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.710	1.983
High resolution limit [Å]	1.915	1.915
Rmerge	0.078	0.867
Rmeas	0.080	0.898
Rpim		0.231
Number of reflections	17862	1755
<I/σ(I)>	19.4
Completeness [%]	99.9
Redundancy	19.3
CC(1/2)	0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	0.2 M MgCl2 and 0.1 M Tris (pH 8.5) supplemented with 25% PEG3350