9BVA

Crystal structure of human CYP3A4 in complex with SJYHJ-106

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	2023-09-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	I 2 2 2
Unit cell lengths	76.782, 101.101, 125.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.520 - 3.020
R-factor	0.2608
Rwork	0.260
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.490
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]	65.520	3.200
High resolution limit [Å]	3.020	3.020
Rmerge	0.152	2.298
Rmeas	0.158	2.388
Rpim	0.043	0.642
Total number of observations	132350	21412
Number of reflections	9846	1584
<I/σ(I)>	12.6	1.3
Completeness [%]	99.3
Redundancy	13.4	13.5
CC(1/2)	0.999	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M HEPES, pH 7.0, 10-20% PEG 3350