9Q3P

Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor LR4-45

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	62.433, 62.433, 82.016
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.220 - 1.900
R-factor	0.2211
Rwork	0.213
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.551
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]	19.220	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.019	0.126
Number of reflections	14286	1414
<I/σ(I)>	18.4	4.9
Completeness [%]	99.7	99.23
Redundancy	2	2
CC(1/2)	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5