8CBU

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT884

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	52.847, 63.559, 69.596
Unit cell angles	90.00, 100.72, 90.00

Refinement procedure

Resolution	51.920 - 2.440
R-factor	0.2043
Rwork	0.202
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.471
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.920	2.480
High resolution limit [Å]	2.440	2.440
Rpim	0.025	0.077
Number of reflections	17040	852
<I/σ(I)>	17.9	1.5
Completeness [%]	100.0	100
Redundancy	12.43	11.27
CC(1/2)	0.999	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	PEG 8000, ethylene glycol, magnesium chloride, calcium chloride, imidazole, MES