9Q3T

Crystal Structure of WT HIV-1 Protease (NL4-3) with Inhibitor NR03-92

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	62.308, 62.308, 82.176
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.800 - 1.870
R-factor	0.208
Rwork	0.200
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.049
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]	19.800	1.930
High resolution limit [Å]	1.870	1.870
Rmerge	0.026	0.253
Number of reflections	15128	1510
<I/σ(I)>	13	2.6
Completeness [%]	100.0	100
Redundancy	2	2
CC(1/2)	0.999	0.875

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