7UFA

CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-13
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.580, 101.730, 125.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.144 - 2.500
R-factor	0.2487
Rwork	0.247
R-free	0.28350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.003
RMSD bond angle	0.558
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]	50.860	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.089	2.524
Rpim	0.036	1.006
Number of reflections	17305	2503
<I/σ(I)>	9.8	1
Completeness [%]	99.8	100
Redundancy	7.2
CC(1/2)	0.998	0.403

Crystallization Conditions

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