6BDK

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	PIXEL
Collection date	2017-04-14
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.479, 102.390, 127.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.195 - 2.670
R-factor	0.2088
Rwork	0.205
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.010
RMSD bond angle	1.138
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]	79.900	2.810
High resolution limit [Å]	2.670	2.670
Rmerge	0.069	1.522
Rpim	0.039	0.914
Number of reflections	14250	1999
<I/σ(I)>	8	0.8
Completeness [%]	96.9	95.5
Redundancy	3.8	3.5
CC(1/2)	0.998	0.355

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	293	PEG 3350, malonate