4JSB

Crystal structure of Tfu_1878, a putative enoyl-CoA hydratase from Thermobifida fusca YX

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	2013-03-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97957
Spacegroup name	P 21 3
Unit cell lengths	108.005, 108.005, 108.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.210 - 1.870
R-factor	0.14163
Rwork	0.140
R-free	0.16400
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.829
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.210	1.922
High resolution limit [Å]	1.870	1.874
Rmerge	0.129
Number of reflections	32884
<I/σ(I)>	23.4
Completeness [%]	99.6	97.02
Redundancy	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.05M Ammonium sulfate, 0.05M BisTris, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH) , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K