6DA5

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	76.359, 101.730, 125.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.070 - 2.250
R-factor	0.2198
Rwork	0.216
R-free	0.29390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.008
RMSD bond angle	1.148
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]	79.040	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.051	1.088
Rpim	0.028	0.549
Number of reflections	21740	3155
<I/σ(I)>	9.5	1
Completeness [%]	93.1	93.7
Redundancy	3.6	3.3
CC(1/2)	0.998	0.549

Crystallization Conditions

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