7KVK

Human CYP3A4 bound to an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2020-10-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	152.591, 98.501, 127.120
Unit cell angles	90.00, 142.59, 90.00

Refinement procedure

Resolution	63.431 - 2.550
R-factor	0.2392
Rwork	0.237
R-free	0.27630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcc
RMSD bond length	0.002
RMSD bond angle	0.468
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]	77.800	2.690
High resolution limit [Å]	2.550	2.550
Number of reflections	37311	5430
<I/σ(I)>	8.4
Completeness [%]	99.8
Redundancy	4.3
CC(1/2)	0.999	0.398

Crystallization Conditions

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