8HGC

Crystal structure of the CYP199A4 mutant F182T in complex with 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	44.326, 51.672, 79.158
Unit cell angles	90.00, 92.55, 90.00

Refinement procedure

Resolution	44.280 - 1.720
R-factor	0.1583
Rwork	0.156
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pqd
RMSD bond length	0.007
RMSD bond angle	0.743
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]	44.280	1.810
High resolution limit [Å]	1.720	1.720
Rmerge	0.066	0.496
Rmeas	0.078	0.589
Rpim	0.042	0.314
Total number of observations	116855	18867
Number of reflections	34700	5507
<I/σ(I)>	9.3	2.4
Completeness [%]	90.6
Redundancy	3.4	3.4
CC(1/2)	0.998	0.820

Crystallization Conditions

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