6BDI

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	77.610, 102.430, 127.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.215 - 2.570
R-factor	0.1946
Rwork	0.192
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.010
RMSD bond angle	1.202
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]	79.920	2.710
High resolution limit [Å]	2.570	2.570
Rmerge	0.060	1.817
Rpim	0.030	0.897
Number of reflections	16151	2312
<I/σ(I)>	9.4	0.9
Completeness [%]	97.8	97.6
Redundancy	4.8	4.8
CC(1/2)	0.999	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.8	293	PEG 3350, malonate