6BDH

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	2016-11-16
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.89
Spacegroup name	I 2 2 2
Unit cell lengths	76.370, 99.880, 125.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.185 - 2.250
R-factor	0.2103
Rwork	0.206
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.096
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]	78.250	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.065	2.814
Rpim	0.035	1.540
Number of reflections	22571	3275
<I/σ(I)>	7.6	0.4
Completeness [%]	97.5	98.1
Redundancy	4	4
CC(1/2)	0.997	0.488

Crystallization Conditions

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