8EWR

Crystal structure of CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2022-07-02
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	77.260, 101.240, 128.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.740 - 2.200
R-factor	0.2422
Rwork	0.240
R-free	0.27710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.003
RMSD bond angle	1.801
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.480	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.063	2.073
Rpim	0.025	0.817
Number of reflections	25866	3728
<I/σ(I)>	11.3	1
Completeness [%]	99.9
Redundancy	7.1
CC(1/2)	0.999	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG 3350, HEPES, mixture of di, tr-, tetra- and pentaethylene glycols