8SO1

Human CYP3A4 bound to three caffeine molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2018-04-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9789
Spacegroup name	I 2 2 2
Unit cell lengths	77.809, 100.860, 131.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.960 - 2.050
R-factor	0.2069
Rwork	0.205
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.958
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]	79.930	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.060	1.690
Rpim	0.030	0.841
Number of reflections	32412	4693
<I/σ(I)>	8.3	1
Completeness [%]	99.2
Redundancy	4.8
CC(1/2)	0.997	0.451

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	Polyethylene glycol 3350, taximate