8FJO

X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with farnesyl acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	97.511, 71.635, 64.624
Unit cell angles	90.00, 109.64, 90.00

Refinement procedure

Resolution	45.920 - 1.690
R-factor	0.1782
Rwork	0.176
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.178
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.780	1.730
High resolution limit [Å]	1.690	1.700
Rmerge	0.088	1.524
Rmeas	0.096	1.681
Rpim	0.037	0.692
Total number of observations		8736
Number of reflections	46899	1711
<I/σ(I)>	9.4	0.7
Completeness [%]	98.3
Redundancy	6.7	5.1
CC(1/2)	0.999	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	289	0.15 M Ammonium sulfate, 20% w/v polyethylene glycol 3,350