8W7G

Crystal structure of cytochrome P450 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	2022-12-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97851
Spacegroup name	P 43 21 2
Unit cell lengths	75.780, 75.780, 141.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.490 - 1.800
R-factor	0.1834
Rwork	0.181
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.160
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]	75.780	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.087	0.252
Rpim	0.025	0.189
Number of reflections	41265	1628
<I/σ(I)>	22.8	3.6
Completeness [%]	97.0	71.9
Redundancy	17.7	3.8
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	BIS-TRIS, PEG-300