6BD7

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	2017-04-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	77.559, 102.800, 128.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.400 - 2.420
R-factor	0.1957
Rwork	0.193
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	1.142
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]	80.290	2.550
High resolution limit [Å]	2.420	2.420
Rmerge	0.056	1.971
Rpim	0.029	0.951
Number of reflections	19640	2820
<I/σ(I)>	9.4	0.6
Completeness [%]	98.7	99.2
Redundancy	4.8	5
CC(1/2)	0.998	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.7	293	PEG 3350, malonate