4ZDB

Yeast enoyl-CoA isomerase (ScECI2) complexed with acetoacetyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	273
Detector technology	PIXEL
Collection date	2013-09-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.945
Spacegroup name	P 41 21 2
Unit cell lengths	116.937, 116.937, 218.632
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	103.100 - 2.140
R-factor	0.16613
Rwork	0.165
R-free	0.19013
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k39
RMSD bond length	0.014
RMSD bond angle	1.717
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	103.100	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.122	0.802
Number of reflections	83764
<I/σ(I)>	14	2
Completeness [%]	99.5	91.1
Redundancy	14.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	100 mM MES pH 6.5, 1.6 M (NH4)2SO4, 10% dioxane