7SV2

Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979460
Spacegroup name	C 2 2 21
Unit cell lengths	104.786, 134.300, 275.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.440 - 2.460
R-factor	0.1894
Rwork	0.188
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mjm
RMSD bond length	0.003
RMSD bond angle	0.621
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.560	2.510	2.340
High resolution limit [Å]	2.300	2.460	2.300
Number of reflections	85964	4241	4291
<I/σ(I)>	7.8
Completeness [%]	99.6
Redundancy	12.1
CC(1/2)	0.996	0.599	0.202

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	Na Malonate, pH 6.5, 30% PEG 3350, n-decyl-beta-D-maltoside