8T5B

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor EKC-110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2022-09-16
Detector	RDI CMOS_8M
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	61.954, 69.984, 63.858
Unit cell angles	90.00, 100.73, 90.00

Refinement procedure

Resolution	46.720 - 2.080
R-factor	0.2416
Rwork	0.240
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a1q
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.720	2.154
High resolution limit [Å]	2.080	2.080
Rmerge	0.069	0.996
Rmeas	0.098	1.408
Rpim	0.069	0.996
Number of reflections	31574	2807
<I/σ(I)>	6.22	0.52
Completeness [%]	97.2	84.72
Redundancy	1.9
CC(1/2)	0.997	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	10% (wt/vol) PEG 8,000, 20% ethylene glycol, 30 mM MgCl2, 30 mM CaCl2, and 0.1 M imidazole-MES (pH 6.5)