8EWD

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	2021-06-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	73.719, 94.903, 120.319
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.450 - 2.200
R-factor	0.2524
Rwork	0.251
R-free	0.27580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.013
RMSD bond angle	1.983
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]	47.450	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.055	2.090
Rpim	0.016	0.605
Number of reflections	21838	3181
<I/σ(I)>	16.3	1.4
Completeness [%]	100.0
Redundancy	13	12.8
CC(1/2)	1.000	0.615

Crystallization Conditions

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