9PLJ

Crystal structure of human CYP3A4 with substrate THC

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	2019-02-24
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	76.430, 102.070, 125.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.030 - 2.720
R-factor	0.2026
Rwork	0.200
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.621
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.180	2.870
High resolution limit [Å]	2.720	2.720
Rmerge	0.120	1.936
Rpim	0.055	0.978
Number of reflections	13315	1875
<I/σ(I)>	7.6	1
Completeness [%]	98.7	97.3
Redundancy	5.3	4.3
CC(1/2)	0.996	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 3350, taximate