7TLO

X-ray crystal structure of substrate free cytochrome P450 CYP142A3 from Mycobacterium Marinum

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	2020-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	58.406, 101.554, 70.013
Unit cell angles	90.00, 110.32, 90.00

Refinement procedure

Resolution	36.310 - 1.550
R-factor	0.1795
Rwork	0.178
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xkr
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.170	46.170	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.076	0.033	1.266
Rmeas	0.082	0.036	1.367
Rpim	0.031	0.013	0.511
Total number of observations	777196	4906	38635
Number of reflections	110811	711	5496
<I/σ(I)>	11.9	38.4	1.6
Completeness [%]	100.0	99.3	100
Redundancy	7	6.9	7
CC(1/2)	0.999	0.999	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	289	0.1M Sodium Cacodylate Trihdyrate pH 6.5, 0.2M Sodium Acetate Trihdrate, 30% w/v Polyethylene glycol 8000