4ZDD

Structure of yeast D3,D2-enoyl-CoA isomerase bound to sulphate ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	273
Detector technology	PIXEL
Collection date	2015-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.920
Spacegroup name	P 63 2 2
Unit cell lengths	116.054, 116.054, 122.096
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 3.000
R-factor	0.17491
Rwork	0.172
R-free	0.22301
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k39
RMSD bond length	0.013
RMSD bond angle	1.608
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.600	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.218	1.342
Number of reflections	10249
<I/σ(I)>	8.9	2.2
Completeness [%]	100.0	100
Redundancy	21.2	22.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	100 mM NaCitrate pH 5.6, 1 M (Li)2SO4, 500 mM (NH4)2SO4