7MCM

Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 63
Unit cell lengths	104.130, 104.130, 83.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.700 - 2.050
R-factor	0.1681
Rwork	0.166
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MR-rosetta based on top5 models from HHPRED: 4jcs 4kd6 6l3o 3qmj 4mi2
RMSD bond length	0.007
RMSD bond angle	0.873
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19 4175)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.063	0.033	0.633
Rmeas	0.067	0.035	0.672
Number of reflections	32467	386	2379
<I/σ(I)>	21.54	53.12	4.03
Completeness [%]	100.0	97.7	100
Redundancy	8.819	8.083	8.839
CC(1/2)	0.999	0.999	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	Rigaku Reagents JCSG+ screen, condition B8: 200mM magnesium chloride, 100mM Tris / HCl pH 7.0, 10% (w/v) PEG 8000: MysmA.00358.n.a1.PS00566 at 8.7mg/ml: tray 319818 B8: cryo: 20% EG: puck ACC1-3