4OMR

Crystal structure of Tfu_1878, a putative enoyl-CoA hydratase from Thermobifida fusca YX in complex with acetoacetyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97931
Spacegroup name	P 21 3
Unit cell lengths	106.482, 106.482, 106.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.1553
Rwork	0.154
R-free	0.18100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.924
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	40.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.092	0.061
Number of reflections	34535
<I/σ(I)>	10.2
Completeness [%]	100.0	99.2	100
Redundancy	7.3	6.5	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.05 M Ammonium sulfate, 0.05 M BIS-TRIS, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH), equilibrated against reservoir of 1.5 M NaCl, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K