8FLO

X-ray crystal structure of substrate free CYP124A1 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	C 1 2 1
Unit cell lengths	98.715, 72.827, 65.343
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	45.030 - 1.710
R-factor	0.2059
Rwork	0.204
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.932
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.070	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.227	7.116
Rmeas	0.246	7.801
Rpim	0.093	3.100
Total number of observations	326844	16447
Number of reflections	47090	2464
<I/σ(I)>	4.9	0.8
Completeness [%]	99.9
Redundancy	6.9	6.7
CC(1/2)	0.992	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.26 M ammonium sulfate, 20% w/v polyethylene glycol 3,350