8GDI

X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with 7-ketocholesterol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.548, 74.991, 95.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 1.810
R-factor	0.1763
Rwork	0.175
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.368
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.500	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.119	0.756
Rmeas	0.123	0.785
Rpim	0.033	0.210
Total number of observations	602711	36000
Number of reflections	44725	2599
<I/σ(I)>	13.8	2.8
Completeness [%]	99.9
Redundancy	13.5	13.9
CC(1/2)	0.998	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	289	0.20 M ammonium sulfate, 20% w/v polyethylene glycol 3350, pH 6.1