4QFE

Crystal Structure of an Enoyl-CoA hydratase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	.9795
Spacegroup name	P 1
Unit cell lengths	78.290, 86.580, 106.160
Unit cell angles	84.96, 73.62, 83.18

Refinement procedure

Resolution	46.316 - 1.950
R-factor	0.19864
Rwork	0.197
R-free	0.22343
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.443
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.064	0.029	0.394
Number of reflections	186042
<I/σ(I)>	10.42	26.19	2.48
Completeness [%]	96.2	97.3	95.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2		40% reagent alcohol, 0.1M sodium phosphate dibasic/ citric acid, pH=4.2, 5% PEG-1000, VAPOR DIFFUSION, SITTING DROP