6BD8

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	75.740, 101.290, 123.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.852 - 2.380
R-factor	0.214
Rwork	0.211
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.290
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]	78.350	2.510
High resolution limit [Å]	2.380	2.380
Rmerge	0.052	2.453
Rpim	0.030	1.408
Number of reflections	18695	2650
<I/σ(I)>	8.7	0.4
Completeness [%]	96.7	95.5
Redundancy	3.7	3.6
CC(1/2)	0.994	0.341

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	293	PEG3350, malonate