9COY

Crystal structure of CYP3A4 bound to an inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2024-02-16
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.890, 100.690, 130.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.830 - 2.650
R-factor	0.247
Rwork	0.246
R-free	0.27120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.763
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.770	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.066	1.712
Rpim	0.031	0.745
Number of reflections	15204	2185
<I/σ(I)>	11.8	1
Completeness [%]	99.5
Redundancy	5.9
CC(1/2)	0.998	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG 8000, 1,5-pentanediol