9COT

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	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	103
Detector technology	PIXEL
Collection date	2017-08-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.760, 100.760, 126.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.810 - 2.810
R-factor	0.2585
Rwork	0.255
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
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]	78.810	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.099	3.764
Rpim	0.067	2.587
Number of reflections	11754	1729
<I/σ(I)>	5.2	1
Completeness [%]	95.9
Redundancy	2.8
CC(1/2)	0.992	0.384

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG3350, taximate