8R1E

crystal structure of acyl-CoA dehydrogenase FadE2 mutant (PA0508 M130G E296A Q303A) from Pseudomonas aeruginosa

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	2023-09-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	61.892, 64.756, 287.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.990 - 1.620
R-factor	0.19181
Rwork	0.191
R-free	0.22358
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8png
RMSD bond length	0.008
RMSD bond angle	1.479
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.990	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.144	2.632
Rmeas	0.150	2.884
Rpim	0.042	1.143
Number of reflections	147729	6871
<I/σ(I)>	9.7	0.3
Completeness [%]	99.8	94.93
Redundancy	12.3	6
CC(1/2)	0.998	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	25% (w/v) PEG 1500 ; 0.1 M PCB (pH 7.0)