9BVC

Crystal structure of human CYP3A4 in complex with SJYHJ-110

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	I 2 2 2
Unit cell lengths	76.743, 101.705, 127.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.550 - 2.800
R-factor	0.2525
Rwork	0.252
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.572
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]	34.550	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.082	2.101
Rmeas	0.086	2.180
Rpim	0.024	0.578
Total number of observations	169102	25379
Number of reflections	12624	1810
<I/σ(I)>	16.1	1.4
Completeness [%]	99.9
Redundancy	13.4	14
CC(1/2)	0.999	0.571

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