9ZEI

The 200-K crystal structure of CYP199A4 bound to 4-phenoxybenzoic acid (dataset 3; increasing temperature series)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	200
Detector technology	PIXEL
Collection date	2021-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 1 21 1
Unit cell lengths	44.453, 51.703, 79.244
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	43.290 - 1.740
R-factor	0.1574
Rwork	0.155
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.831
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.420	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.107	1.398
Rmeas	0.115	1.518
Rpim	0.044	0.582
Total number of observations	253410	12825
Number of reflections	37236	1944
<I/σ(I)>	9.3	1
Completeness [%]	99.5
Redundancy	6.8	6.6
CC(1/2)	0.998	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289.15	The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350