8GLZ

Crystal structure of T252E-CYP199A4 in complex with 4-hydroxybenzoic acid. Crystal was initially co-crystallised with 4-methoxybenzoic acid and soaked with 4 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	41.168, 51.615, 79.456
Unit cell angles	90.00, 92.15, 90.00

Refinement procedure

Resolution	41.140 - 2.020
R-factor	0.2
Rwork	0.195
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
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]	41.140	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.105	0.885
Number of reflections	21694	1563
<I/σ(I)>	0.174
Completeness [%]	1.0
Redundancy	6.6
CC(1/2)	0.999	0.907

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