7KVQ

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2020-09-26
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	153.861, 97.360, 93.229
Unit cell angles	90.00, 124.32, 90.00

Refinement procedure

Resolution	63.537 - 2.750
R-factor	0.2518
Rwork	0.250
R-free	0.27950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.002
RMSD bond angle	0.497
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]	77.280	2.850
High resolution limit [Å]	2.700	2.700
Number of reflections	30116	4423
<I/σ(I)>	8.5
Completeness [%]	96.4
Redundancy	5.9
CC(1/2)	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	PEG 4000, HEPES, lithium sulfate