6DA3

Human CYP3A4 bound to an inhibitor

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	2017-11-19
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.889, 102.040, 127.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.020 - 2.370
R-factor	0.2042
Rwork	0.201
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.106
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.560	2.500
High resolution limit [Å]	2.370	2.370
Rmerge	0.045	1.278
Rpim	0.027	0.766
Number of reflections	19595	2907
<I/σ(I)>	9.5	1
Completeness [%]	95.5	98.2
Redundancy	3.3	3.4
CC(1/2)	0.999	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	peg 3350, sodium malonate