8EWM

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	2022-06-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	75.467, 98.062, 133.003
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.030 - 2.300
R-factor	0.25
Rwork	0.248
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.014
RMSD bond angle	1.227
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]	49.030	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.056	2.105
Rpim	0.016	0.587
Number of reflections	22320	3209
<I/σ(I)>	18.4	1.6
Completeness [%]	100.0	100
Redundancy	13
CC(1/2)	1.000	0.774

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