8D1C

Crystal structure of T252E-CYP199A4 in complex with 4-(Trifluoromethoxy)benzoic acid

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	41.082, 51.495, 79.624
Unit cell angles	90.00, 92.25, 90.00

Refinement procedure

Resolution	43.230 - 1.950
R-factor	0.192
Rwork	0.188
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.230	43.230	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.127	0.051	1.658
Rmeas	0.138	0.055	1.795
Rpim	0.053	0.022	0.680
Total number of observations	165640	1838	11079
Number of reflections	24354	281	1642
<I/σ(I)>	8.3	26.5	0.9
Completeness [%]	99.6	99.6	95.9
Redundancy	6.8	6.5	6.7
CC(1/2)	0.997	0.999	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350