9COW

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	2024-05-15
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.190, 100.090, 121.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.040 - 2.300
R-factor	0.2621
Rwork	0.261
R-free	0.28180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.573
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]	64.540	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.055	1.772
Rpim	0.027	0.860
Number of reflections	20931	3003
<I/σ(I)>	10.5	1
Completeness [%]	99.7
Redundancy	4.9
CC(1/2)	0.998	0.508

Crystallization Conditions

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