9BV8

Crystal structure of human CYP3A4 in complex with SJYHJ-114

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	77.241, 100.808, 131.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.210 - 3.000
R-factor	0.2343
Rwork	0.233
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.539
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.850	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.167	1.180
Rmeas	0.176	1.244
Rpim	0.054	0.387
Total number of observations	110215	17021
Number of reflections	10614	1698
<I/σ(I)>	9.8	2.6
Completeness [%]	100.0
Redundancy	10.4	10
CC(1/2)	0.995	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M HEPES, pH 7.0, 10-12% PEG 3350