4KNP

Crystal Structure Of a Putative enoyl-coA hydratase (PSI-NYSGRC-019597) from Mycobacterium avium paratuberculosis K-10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-28
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	H 3
Unit cell lengths	80.971, 80.971, 91.364
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.455 - 1.898
R-factor	0.1354
Rwork	0.133
R-free	0.16540
Structure solution method	MR-SAD
Starting model (for MR)	3oc7
RMSD bond length	0.008
RMSD bond angle	1.083
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.083	0.040	0.913
Number of reflections	17650
<I/σ(I)>	27.93
Completeness [%]	99.9	97.8	100
Redundancy	6.4	6.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol, 5mM DTT; Reservoir (0.2M Calcium Acetate, 40% PEG 300, 0.1M Sodium Cacodylate, pH(6.5) - MCSG1 #46); Cryoprotection (Xylitol), Vapor Diffusion, Sitting Drop, temperature 298K