6OOA

Human CYP3A4 bound to a drug substrate

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]	77
Detector technology	PIXEL
Collection date	2018-04-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.499, 101.590, 125.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.325 - 2.520
R-factor	0.198
Rwork	0.195
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.159
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]	78.970	2.660
High resolution limit [Å]	2.520	2.520
Rmerge	0.074	1.500
Rpim	0.034	0.691
Number of reflections	16915	2438
<I/σ(I)>	11.1	1.2
Completeness [%]	100.0	100
Redundancy	5.6	5.6
CC(1/2)	0.999	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG 3350