8TOV

HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	110
Detector technology	PIXEL
Collection date	2023-01-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.5406
Spacegroup name	P 1
Unit cell lengths	91.174, 91.326, 117.518
Unit cell angles	78.82, 87.20, 60.12

Refinement procedure

Resolution	15.972 - 2.700
Rwork	0.220
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.376
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.972	2.750
High resolution limit [Å]	2.700	2.700
Number of reflections	87509	4500
<I/σ(I)>	8.6
Completeness [%]	99.0	99.7
Redundancy	4.7	4.5
CC(1/2)	0.979	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Morpheus D11