9Q0T

Crystal structure of WT HIV-1 protease (NL4-3) with inhibitor NR05-01

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	62.265, 62.265, 81.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.920 - 1.870
R-factor	0.2051
Rwork	0.203
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.631
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.923	1.937
High resolution limit [Å]	1.870	1.870
Rmerge	0.026	0.253
Number of reflections	14828	1492
<I/σ(I)>	13.3	2.7
Completeness [%]	99.5	99
Redundancy	2	2
CC(1/2)	0.999	0.859

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