7KS8

Crystal structure of human CYP3A4 with the caged inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	76.759, 101.160, 127.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.091 - 2.500
R-factor	0.2133
Rwork	0.211
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.011
RMSD bond angle	1.155
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.230	2.640
High resolution limit [Å]	2.500	2.500
Number of reflections	16978	356
<I/σ(I)>	7.3
Completeness [%]	97.3	98
Redundancy	3.9	3.9
CC(1/2)	0.996	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	PEG 3335, ammonium citrate