8PNS

Crystal structure of the acyl-CoA dehydrogenase PA0506 (FadE1) from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9179
Spacegroup name	P 65
Unit cell lengths	155.918, 155.918, 99.511
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	135.030 - 2.080
R-factor	0.20617
Rwork	0.204
R-free	0.24872
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.699
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	135.030	3.920	2.120
High resolution limit [Å]	2.080	3.560	2.080
Rmerge	0.238	0.138	2.900
Rmeas	0.246	0.142	3.041
Rpim	0.061	0.034	0.905
Number of reflections	82487	4117	4038
<I/σ(I)>	8.2		0.4
Completeness [%]	100.0	100	99.17
Redundancy	15.9	16.9	11.12
CC(1/2)	0.996	0.996	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	0.1M MES pH6, 0.1M Calcium chloride dihydrate, 20% w/v PEG6000