8FKB

X-ray crystal structure of CYP124A1 from Mycobacterium Marinum bound to Farnesol

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	98.456, 72.425, 65.505
Unit cell angles	90.00, 109.56, 90.00

Refinement procedure

Resolution	47.020 - 1.420
R-factor	0.1831
Rwork	0.183
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.335
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]	47.020	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.064	0.725
Rmeas	0.070	0.789
Rpim	0.026	0.306
Total number of observations	549105	20050
Number of reflections	80390	3264
<I/σ(I)>	9.7	1.2
Completeness [%]	97.8
Redundancy	6.8	6.1
CC(1/2)	0.999	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	0.15M ammonium Sulfate, 20% PEG 3350