7AYB

Crystal Structure of wild type human mitochondrial 2-Enoyl Thioester Reductase (MECR)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	71.470, 71.470, 145.090
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.890 - 1.850
R-factor	0.1921
Rwork	0.189
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vcy
RMSD bond length	0.009
RMSD bond angle	1.265
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.890	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.047	1.894
Rmeas	0.048	1.959
Rpim	0.011	0.497
Number of reflections	37465	2722
<I/σ(I)>	28.1	1.5
Completeness [%]	100.0	100
Redundancy	19.3	15.1
CC(1/2)	1.000	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	1M NaCl, 16.82% (w/v) Polyethylene glycol 6000, 100mM Acetic Acid pH:4.5