8GM2

Crystal structure of T252E-CYP199A4 in complex with 4-methoxybenzoic acid soaked with 2 mM hydrogen peroxide

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	2019-10-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.372, 51.640, 79.055
Unit cell angles	90.00, 92.31, 90.00

Refinement procedure

Resolution	44.340 - 2.330
R-factor	0.2142
Rwork	0.208
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.340	2.410
High resolution limit [Å]	2.330	2.330
Rmerge	0.136	0.814
Rmeas	0.148	0.888
Rpim	0.058	0.350
Total number of observations	99887	9512
Number of reflections	15455	1489
<I/σ(I)>	11.9	3
Completeness [%]	99.8
Redundancy	6.5	6.4
CC(1/2)	0.995	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350