3TLF

Crystal structure of an enoyl-CoA hydratase/isomerase from Mycobacterium paratuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	77.740, 140.500, 148.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1831
Rwork	0.181
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r0o
RMSD bond length	0.014
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.110	0.038	0.468
Number of reflections	88344	1082	6516
<I/σ(I)>	19.15	59.35	5.25
Completeness [%]	99.0	95.6	99.9
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	MypaA.01530.c.A1 PW29510 at 27.56 mg/mL against PACT C10, 0.2 M MgCl2, 0.1 M Hepes pH 7.0, 20% PEG 6000 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 217910c10, VAPOR DIFFUSION, SITTING DROP, temperature 289K