6BDM

Crystal structure of human CYP3A4 bound to an inhibitor

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	2016-08-13
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	77.290, 101.410, 127.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.076 - 2.600
R-factor	0.2043
Rwork	0.201
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.010
RMSD bond angle	1.198
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.330	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.079	3.396
Rpim	0.042	1.767
Number of reflections	15756	2258
<I/σ(I)>	7.6	0.4
Completeness [%]	99.9	100
Redundancy	4.5	4.6
CC(1/2)	0.999	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.7	293	PEG 3350, malonate