7LXL

Crystal structure of human CYP3A4 bound to the testosterone dimer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	103
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	77.869, 101.670, 127.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.383 - 2.750
R-factor	0.2467
Rwork	0.244
R-free	0.28750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.002
RMSD bond angle	0.542
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]	79.540	2.900
High resolution limit [Å]	2.750	2.750
Rmerge		1.839
Rpim		0.835
Number of reflections	13107	1895
<I/σ(I)>	6.9	1
Completeness [%]	97.3	98.2
Redundancy	6	5.7
CC(1/2)	0.994	0.390

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	PEG 3350, sodium malonate