7AYC

Crystal Structure of human mitochondrial 2-Enoyl Thioester Reductase (MECR) with single mutation G165Q

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	71.516, 71.516, 143.768
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.950 - 2.020
R-factor	0.2213
Rwork	0.218
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vcy
RMSD bond length	0.005
RMSD bond angle	1.018
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.950	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.056	2.475
Rmeas	0.057	2.540
Rpim	0.013	0.568
Number of reflections	28740	2079
<I/σ(I)>	23.5	1.3
Completeness [%]	100.0
Redundancy	19.6
CC(1/2)	1.000	0.624

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