6BD6

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	2017-05-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.069, 101.440, 127.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.535 - 2.500
R-factor	0.2074
Rwork	0.204
R-free	0.26670
RMSD bond length	0.009
RMSD bond angle	1.117
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]	79.380	2.580
High resolution limit [Å]	2.450	2.450
Rmerge	0.049	1.933
Rpim	0.032	1.270
Number of reflections	17706	2639
<I/σ(I)>	9.1	0.5
Completeness [%]	95.1	97.7
Redundancy	3.1	3.2
CC(1/2)	0.997	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	PEG 3350, malonate