8HGB

Crystal structure of the CYP199A4 mutant F182G in complex with 3-hydroxy-4-methoxybenzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	44.551, 51.708, 78.797
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	39.340 - 1.540
R-factor	0.1558
Rwork	0.153
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pqd
RMSD bond length	0.005
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.18.2)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.680	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.048	0.474
Rmeas	0.060	0.585
Rpim	0.035	0.339
Total number of observations	142907	11517
Number of reflections	51643	4173
<I/σ(I)>	8.9	2.6
Completeness [%]	89.3
Redundancy	2.8	2.8
CC(1/2)	0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M MgAc, 0.1 M Bis-tris 5.5, 27% PEG3350