8EWS

Crystal structure of CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	78.386, 100.319, 129.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.290 - 2.150
R-factor	0.2398
Rwork	0.238
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.002
RMSD bond angle	1.662
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]	79.290	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.145	3.182
Rpim	0.043	0.918
Number of reflections	28113	4063
<I/σ(I)>	7.5	1
Completeness [%]	99.9
Redundancy	12.4
CC(1/2)	0.997	0.570

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