8G35

Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-2-yl)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	2022-07-29
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	44.294, 51.345, 78.686
Unit cell angles	90.00, 92.62, 90.00

Refinement procedure

Resolution	42.990 - 2.000
R-factor	0.1676
Rwork	0.163
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
RMSD bond length	0.006
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.250	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.105	0.885
Rmeas		0.959
Rpim	0.043	0.367
Number of reflections	23987	1761
<I/σ(I)>	12.1
Completeness [%]	99.7	99.9
Redundancy	6.8	6.8
CC(1/2)	0.997	0.857

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