9DXW

The crystal structure of F182A 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	44.689, 51.337, 78.541
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	44.622 - 2.050
R-factor	0.1963
Rwork	0.194
R-free	0.23510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.616
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]	44.622	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.252	1.289
Rmeas	0.276	1.414
Rpim	0.109	0.574
Total number of observations		10391
Number of reflections	22497	1727
<I/σ(I)>	6.1	1.6
Completeness [%]	99.9
Redundancy	6.3	6
CC(1/2)	0.988	0.621

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