8BV2

Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-09-15
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	72.570, 72.570, 65.965
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.970 - 2.000
R-factor	0.1985
Rwork	0.196
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.024
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.029	0.199
Rmeas	0.030	0.209
Rpim	0.010	0.066
Number of reflections	131582	13489
<I/σ(I)>	57.43	11.2
Completeness [%]	100.0	100
Redundancy	9.5	9.9
CC(1/2)	1.000	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	3 microliters of protein at 5 mg/mL in 50 mM MES pH5.5, 50 mM NaCl, 5 mM DTT mixed with 3 microliters of reservoir solution containing 0.1 M sodium cacodylate pH 6.5, 1.26 M ammonium sulfate.