4MI2

Crystal structure of putative Enoyl-CoA hydratase/isomerase from Mycobacterium abscessus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-01
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97625, 0.9774
Spacegroup name	P 41 21 2
Unit cell lengths	94.920, 94.920, 195.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.510 - 2.300
R-factor	0.181
Rwork	0.179
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.098
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.109	0.465
Number of reflections	40335
<I/σ(I)>	15.31	4.2
Completeness [%]	99.5	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	EBS INTERNAL TRACKING NUMBER 500 MM NACL, 2 MM DTT, 0.025% SODIUM AZIDE, 5% GLYCEROL, 0.4 UL X 0.4 UL DROP WITH MORPHEUS SCREEN CONDITION E12: 0.12 M DI -ETHYLENEGLYCOL; TRI-ETHYLENEGLYCOL, TETRA-ETHYLENEGLYCOL AND PENTA-ETHYLENEGLYCOL, 0.1 M BUFFER SYSTEM 3 (TRIS BASE, BICINE, PH 8.5), 37.5% MPD/PEG 1000/ PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K