9Q1C

Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor LR4-46

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	2024-07-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 61
Unit cell lengths	62.354, 62.354, 82.172
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.230 - 1.940
R-factor	0.2071
Rwork	0.201
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.625
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.230	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.020	0.188
Number of reflections	13265	1299
<I/σ(I)>	16.5	3.5
Completeness [%]	98.8	98
Redundancy	2
CC(1/2)	0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	23-24% w/v ammonium sulfate, 0.1 M Bis-Tris-methane-HCl, pH 5.5