9DX9

The crystal structure of F182AQE CYP199A4 bound to 4-t-butylbenzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	P 1 21 1
Unit cell lengths	44.809, 51.361, 78.378
Unit cell angles	90.00, 93.54, 90.00

Refinement procedure

Resolution	42.934 - 1.520
R-factor	0.1441
Rwork	0.143
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.934	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.053	0.324
Rmeas	0.058	0.351
Rpim	0.022	0.134
Total number of observations		16802
Number of reflections	54723	2540
<I/σ(I)>	15.9	3.7
Completeness [%]	99.7
Redundancy	6.9	6.6
CC(1/2)	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289.15	100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350