9N0V

Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, KFA-027

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2024-11-26
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	H 3
Unit cell lengths	153.320, 153.320, 112.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.880 - 2.980
R-factor	0.2771
Rwork	0.274
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.880	3.087
High resolution limit [Å]	2.980	2.980
Rmerge		1.133
Rmeas	0.215
Rpim		0.385
Number of reflections	40097	2001
<I/σ(I)>	12.46	2.74
Completeness [%]	99.8	99.7
Redundancy	10.4
CC(1/2)	0.998	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	200 mM NaI, 100 mM Sodium cacodylate pH 6.5, 6% glycerol, 9% PEG 3350