9U5Y

Crystal structure of cytochrome P450 mutant-T288G S289Q G290E T291I of CYP161H12 from Amycolatopsis pretoriensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	74.940, 74.940, 141.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.300
R-factor	0.2094
Rwork	0.206
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.207
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.990	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.127	0.847
Rmeas	0.137	0.922
Rpim	0.051	0.360
Number of reflections	18685	1773
<I/σ(I)>	12.1	3
Completeness [%]	99.9
Redundancy	13.3	12.2
CC(1/2)	0.997	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289.15	0.1 M MES monohydrate pH 6.0 22% Polyethylene glycol 400