8EXB

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	77.230, 99.520, 130.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.870 - 2.050
R-factor	0.239
Rwork	0.237
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.005
RMSD bond angle	1.554
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]	79.150	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.085	1.986
Rpim	0.036
Number of reflections	31759	4585
<I/σ(I)>	9.2	1.1
Completeness [%]	99.6
Redundancy	6.4
CC(1/2)	0.998	0.563

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 penta-ethylene glycols