9BVB

Crystal structure of human CYP3A4 in complex with SJYHJ-075

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	77.503, 100.526, 129.331
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.240 - 3.000
R-factor	0.2514
Rwork	0.250
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.470
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]	33.240	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.120	1.736
Rmeas	0.126	1.816
Rpim	0.036	0.526
Total number of observations	124921	19403
Number of reflections	10437	1645
<I/σ(I)>	11.8	1.6
Completeness [%]	99.9
Redundancy	12	11.8
CC(1/2)	0.999	0.607

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