8EWQ

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	76.820, 102.030, 127.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.845 - 2.250
R-factor	0.2333
Rwork	0.232
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.005
RMSD bond angle	0.831
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]	79.690	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.074	1.781
Rpim	0.028	0.674
Number of reflections	24099	3469
<I/σ(I)>	12.2	1.2
Completeness [%]	99.8
Redundancy	8.2
CC(1/2)	0.999	0.325

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