7M3W

Crystal Structure of enoyl-CoA hydratase EchA15 protein from Mycolicibacterium paratuberculosis

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	2011-03-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 42 21 2
Unit cell lengths	131.600, 131.600, 107.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.640 - 2.900
R-factor	0.1827
Rwork	0.178
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qk8 as per Morda
RMSD bond length	0.005
RMSD bond angle	0.703
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.074	0.015	0.577
Rmeas	0.078	0.016	0.608
Number of reflections	21541	286	1559
<I/σ(I)>	27.02	80.87	4.04
Completeness [%]	99.7	93.2	99.9
Redundancy	10.339	8.759	10.67
CC(1/2)	0.999	1.000	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Rigaku Reagents JCSG+ screen, optimized condition B4: 10% (w/V) PEG 8000, 8% (V/V) ethylene glycol, 100mM HEPES pH 7.5: MypaA.00829.b.A1.PS00774 at 52.8 mg/ml: tray 220508a7: cryo: 25% EG: puck ebk5-13.