8G36

Crystal structure of F182L-CYP199A4 in complex with terephthalic 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	44.317, 51.413, 78.909
Unit cell angles	90.00, 92.47, 90.00

Refinement procedure

Resolution	44.280 - 2.100
R-factor	0.204
Rwork	0.199
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uvb
RMSD bond length	0.003
RMSD bond angle	0.555
Data reduction software	MOSFLM
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]	44.280	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.417	1.915
Rmeas	0.452	2.076
Rpim	0.172	0.792
Total number of observations	142133	10500
Number of reflections	20827	1594
<I/σ(I)>	3.4	0.9
Completeness [%]	99.3
Redundancy	6.8	6.6
CC(1/2)	0.967	0.409

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