3R6H

Crystal structure of an enoyl-CoA hydratase (ECHA3) from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	77.210, 77.210, 66.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.750
R-factor	0.144
Rwork	0.142
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3OT6 modified with CCP4 program chainsaw
RMSD bond length	0.014
RMSD bond angle	1.356
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.042	0.325
Number of reflections	22658
<I/σ(I)>	34.8	4.8
Completeness [%]	99.9	99.9
Redundancy	8.4	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	EBS JCSG+ SCREEN D12: 40mM potassium dihydrogen phosphate, 16% PEG 8000, 20 % glycerol; MYMAA.00829.A.A1 PW29951 AT 20.5MG/ML, PH N/A, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K