8BUV

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-08
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	53.840, 65.160, 69.790
Unit cell angles	90.00, 99.90, 90.00

Refinement procedure

Resolution	47.290 - 2.040
R-factor	0.2169
Rwork	0.215
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a1p
RMSD bond length	0.002
RMSD bond angle	0.456
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4694)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.290	2.080
High resolution limit [Å]	2.040	2.040
Rmerge	0.209	3.512
Rpim	0.063	1.263
Number of reflections	30313	1506
<I/σ(I)>	8	0.5
Completeness [%]	99.5	97.73
Redundancy	12.12	8.18
CC(1/2)	0.994	0.367

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