8EWP

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	2021-11-22
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.450, 100.340, 130.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.170 - 2.400
R-factor	0.223
Rwork	0.222
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.004
RMSD bond angle	0.884
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.640	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.102	1.537
Rpim	0.047	0.677
Number of reflections	20280	2918
<I/σ(I)>	8.5	1.2
Completeness [%]	98.7	98.9
Redundancy	5.7
CC(1/2)	0.997	0.434

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