9COR

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 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.020, 101.310, 124.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.920 - 2.550
R-factor	0.2339
Rwork	0.232
R-free	0.28140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.663
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]	78.640	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.070	1.596
Rpim	0.030	0.732
Number of reflections	16009	2312
<I/σ(I)>	11	1
Completeness [%]	99.6
Redundancy	5.5
CC(1/2)	0.999	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG3350, taximate