9COS

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	2017-08-05
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	76.190, 100.160, 124.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.100 - 2.750
R-factor	0.2471
Rwork	0.244
R-free	0.28030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.003
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]	78.100	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.070	1.690
Rpim	0.041	0.924
Number of reflections	12660	1819
<I/σ(I)>	6.9	1
Completeness [%]	99.4	99.6
Redundancy	3.7
CC(1/2)	0.996	0.374

Crystallization Conditions

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