9BBB

Human 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	CCD
Collection date	2014-04-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	76.820, 101.950, 126.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.310 - 2.500
R-factor	0.2283
Rwork	0.227
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.749
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.310	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.066	0.704
Rpim	0.034	0.348
Number of reflections	17357	2500
<I/σ(I)>	9.9	1.6
Completeness [%]	99.3	100
Redundancy	4.7
CC(1/2)	0.997	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	PEG 4000, 1,2,6-trihexanediol