6BCZ

Crystal structure of human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	108
Detector technology	CCD
Collection date	2017-05-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	77.369, 101.160, 128.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.388 - 2.230
R-factor	0.2031
Rwork	0.200
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.224
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.390	2.350
High resolution limit [Å]	2.230	2.320
Rmerge	0.049	1.813
Rpim	0.023	0.858
Number of reflections	24881	3582
<I/σ(I)>	11.2
Completeness [%]	99.9	99.9
Redundancy	5.6	5.4
CC(1/2)	0.999	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	283	PEG3350, malonate