7UFF

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-16
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	156.618, 97.879, 95.149
Unit cell angles	90.00, 125.20, 90.00

Refinement procedure

Resolution	47.540 - 2.700
R-factor	0.2454
Rwork	0.244
R-free	0.28110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kvh molecule A
RMSD bond length	0.002
RMSD bond angle	0.511
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]	77.750	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.115	1.774
Rpim	0.050	0.818
Number of reflections	30683	4113
<I/σ(I)>	8.5	1
Completeness [%]	95.1	88.6
Redundancy	6
CC(1/2)	0.997	0.405

Crystallization Conditions

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