7UFB

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	2020-02-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.842, 101.671, 128.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.812 - 2.250
R-factor	0.2124
Rwork	0.210
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.003
RMSD bond angle	0.517
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]	79.620	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.059	1.604
Rpim	0.022	0.610
Number of reflections	24033	3473
<I/σ(I)>	13.8	1.3
Completeness [%]	99.5	99.6
Redundancy	7.8
CC(1/2)	0.999	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	PEG 3350, tacsimate pH 6.0