3RSI

The structure of a putative enoyl-CoA hydratase/isomerase from Mycobacterium abscessus ATCC 19977 / DSM 44196

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+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	47.850, 121.670, 64.550
Unit cell angles	90.00, 96.65, 90.00

Refinement procedure

Resolution	19.970 - 2.000
R-factor	0.1521
Rwork	0.150
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r9t
RMSD bond length	0.012
RMSD bond angle	1.276
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]	64.120	64.120	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.063	0.021	0.174
Number of reflections	47423	1056	5441
<I/σ(I)>	18.07	52.28	5.92
Completeness [%]	96.9	97	76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	289	20% PEG8000, 0.1M CHES pH9.5. Cryo protected with 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K