8CBS

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871

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	2022-05-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	53.228, 64.853, 70.439
Unit cell angles	90.00, 101.50, 90.00

Refinement procedure

Resolution	52.160 - 1.700
R-factor	0.1682
Rwork	0.167
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.447
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]	52.160	1.730
High resolution limit [Å]	1.700	1.700
Rpim	0.012	0.242
Number of reflections	51832	2574
<I/σ(I)>	26.1
Completeness [%]	100.0	100
Redundancy	20.12	19.79
CC(1/2)	1.000	0.905

Crystallization Conditions

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