8CBT

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872

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	53.306, 64.470, 70.702
Unit cell angles	90.00, 101.66, 90.00

Refinement procedure

Resolution	52.210 - 2.140
R-factor	0.2096
Rwork	0.207
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.402
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]	64.470	2.180
High resolution limit [Å]	2.140	2.140
Rpim	0.027	0.320
Number of reflections	26052	1265
<I/σ(I)>	13.6	0.7
Completeness [%]	100.0	100
Redundancy	36.95	27.51
CC(1/2)	0.998	0.931

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