9MS2

Crystal structure of human CYP3A5 in complex with SJYHJ-111

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	2024-12-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	65.085, 210.688, 153.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.950 - 2.250
R-factor	0.1997
Rwork	0.198
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.708
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]	34.470	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.135	0.996
Rmeas	0.162	1.186
Rpim	0.066	0.485
Number of reflections	50634	4596
<I/σ(I)>	10.1	1.8
Completeness [%]	99.9
Redundancy	6	5.9
CC(1/2)	0.996	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Li2SO4 and 20% PEG 3350