3QKA

Crystal structure of enoyl-CoA hydratase EchA5 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	2011-01-23
Detector	RIGAKU SATURN 944+
Spacegroup name	P 21 21 21
Unit cell lengths	87.040, 118.920, 132.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.1706
Rwork	0.168
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h81
RMSD bond length	0.015
RMSD bond angle	1.411
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	0.092	0.046	0.461
Number of reflections	73428	917	5014
<I/σ(I)>	11.08	28.73	2.44
Completeness [%]	97.4	95.6	90.7
Redundancy	4		2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	Crystal tracking ID 218457h19. JCSG+ screen condition H10: 0.2 M ammonium acetate, 0.1 M Bis-Tris propane, 25% PEG3350, 46.3 mg/mL MymaA.00386.a.A1 PS00820, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K