8GM1

Crystal structure of T252E-CYP199A4 in complex with 4-methoxybenzoic acid soaked with 1 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	2019-10-29
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.171, 51.612, 79.392
Unit cell angles	90.00, 92.06, 90.00

Refinement procedure

Resolution	43.260 - 1.850
R-factor	0.1637
Rwork	0.161
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.710
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]	43.260	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	30680	1850
<I/σ(I)>	13.8
Completeness [%]	98.3
Redundancy	6.6
CC(1/2)	0.998	0.910

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