9DY5

The crystal structure of F182A CYP199A4 bound to 4-methylthiobenzoic 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	2023-11-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95373
Spacegroup name	P 1 21 1
Unit cell lengths	44.153, 51.237, 78.412
Unit cell angles	90.00, 93.47, 90.00

Refinement procedure

Resolution	42.868 - 2.500
R-factor	0.2394
Rwork	0.237
R-free	0.28120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.546
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]	42.870	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.199	0.980
Rmeas	0.215	1.054
Rpim	0.080	0.388
Total number of observations	85140	9982
Number of reflections	12221	1387
<I/σ(I)>	8.3	2.1
Completeness [%]	99.4
Redundancy	7	7.2
CC(1/2)	0.995	0.854

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