7KSA

Crystal structure of human CYP3A4 with the caged inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2018-06-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	74.570, 95.000, 121.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.500 - 2.500
R-factor	0.2302
Rwork	0.228
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.009
RMSD bond angle	0.956
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]	74.880	2.640
High resolution limit [Å]	2.500	2.500
Number of reflections	15117	296
<I/σ(I)>	10.4	1.1
Completeness [%]	99.0
Redundancy	4.9
CC(1/2)	0.999	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	298	PEG 3350, sodium malate