9COX

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	2018-03-11
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	75.599, 100.950, 123.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.100 - 2.720
R-factor	0.2556
Rwork	0.255
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.603
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]	78.200	2.870
High resolution limit [Å]	2.720	2.720
Rmerge	0.104	2.172
Rpim	0.052
Number of reflections	12803	1774
<I/σ(I)>	7.2	1
Completeness [%]	98.4
Redundancy	4.8
CC(1/2)	0.995	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG 3350, succinic acid