7UFC

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]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.609, 103.000, 128.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.594 - 2.350
R-factor	0.2102
Rwork	0.208
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.003
RMSD bond angle	0.535
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]	80.350	2.460
High resolution limit [Å]	2.350	2.350
Rmerge	0.066	2.695
Rpim	0.036	1.362
Number of reflections	20611	3070
<I/σ(I)>	9.2	1.1
Completeness [%]	95.3	98
Redundancy	4.2
CC(1/2)	0.994	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG 3350, sodium malate pH 7.0