9BV9

Crystal structure of human CYP3A4 in complex with Z56791366

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	2023-09-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	I 2 2 2
Unit cell lengths	77.044, 100.902, 128.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.450 - 2.950
R-factor	0.2659
Rwork	0.265
R-free	0.28420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.521
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]	79.290	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.109	1.829
Rmeas	0.114	1.902
Rpim	0.031	0.516
Total number of observations	144830	22720
Number of reflections	10774	1704
<I/σ(I)>	15	1.5
Completeness [%]	99.5
Redundancy	13.4	13.3
CC(1/2)	0.999	0.569

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