8A1Q

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir)

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	2021-12-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	62.262, 69.258, 64.106
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	62.610 - 2.060
R-factor	0.2203
Rwork	0.219
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t6e 2b4j
RMSD bond length	0.002
RMSD bond angle	0.459
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.260	69.300	2.100
High resolution limit [Å]	2.060	5.590	2.060
Rmeas	0.170	0.068	4.606
Rpim	0.025	0.010	0.726
Number of reflections	33086	1725	1647
<I/σ(I)>	19.4	106.9	0.4
Completeness [%]	100.0	100	100
Redundancy	45.99
CC(1/2)	1.000	1.000	0.603

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