8SO2

Human CYP3A4 bound to a substrate

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)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.909, 100.580, 132.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.030 - 2.150
R-factor	0.2114
Rwork	0.209
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.593
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]	80.120	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.093	1.784
Rpim	0.046	0.871
Number of reflections	28315	4096
<I/σ(I)>	6.6	1
Completeness [%]	98.9
Redundancy	4.7
CC(1/2)	0.996	0.371

Crystallization Conditions

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