8EWE

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	2021-10-30
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.909, 102.239, 127.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.941 - 2.300
R-factor	0.2125
Rwork	0.210
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.011
RMSD bond angle	1.664
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]	79.880	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.075	1.913
Rpim	0.028	0.701
Number of reflections	22731	3256
<I/σ(I)>	12	1.2
Completeness [%]	99.8	99.8
Redundancy	8.2
CC(1/2)	0.999	0.344

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 glycols