8SPC

Crystal structure of the cytochrome P450 enzyme RufO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 41 21 2
Unit cell lengths	77.627, 77.627, 136.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.340 - 1.871
R-factor	0.195
Rwork	0.193
R-free	0.21650
Structure solution method	SIR
RMSD bond length	0.008
RMSD bond angle	0.842
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.340	1.937
High resolution limit [Å]	1.871	1.871
Rmerge	0.096	1.469
Rmeas	0.101	1.564
Rpim	0.028	0.528
Number of reflections	35269	3398
<I/σ(I)>	15.29	1.14
Completeness [%]	99.6	96.32
Redundancy	12.8	8.4
CC(1/2)	0.999	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293	0.2 M magnesium chloride, 0.1 M Bis-Tris, 23% PEG3350