6BD5

Crystal structure of human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	103
Detector technology	CCD
Collection date	2017-05-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.449, 101.950, 129.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.015 - 2.500
R-factor	0.2129
Rwork	0.209
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.010
RMSD bond angle	1.276
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.030	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.057	3.494
Rpim	0.032	2.125
Number of reflections	17153	2402
<I/σ(I)>	7.6	0.2
Completeness [%]	95.5	93.4
Redundancy	3.7	3.3
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	283	PEG 3350, malonate