7UFE

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	2021-06-01
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	153.617, 96.749, 93.869
Unit cell angles	90.00, 124.21, 90.00

Refinement procedure

Resolution	48.375 - 2.400
R-factor	0.2226
Rwork	0.221
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kvh molecule A
RMSD bond length	0.002
RMSD bond angle	0.503
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]	77.630	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.063	1.257
Rpim	0.039	0.777
Number of reflections	43861	6382
<I/σ(I)>	8.3	1.1
Completeness [%]	98.7	98.9
Redundancy	3.4
CC(1/2)	0.998	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG 3350, tacsimate pH 6.5