8T52

HIV-1 Integrase Catalytic Core Domain (CCD) F185H/Y99H/A128T Mutant Complexed with EKC-110

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-16
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	72.243, 72.243, 66.423
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.730 - 2.070
R-factor	0.2688
Rwork	0.264
R-free	0.31410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8d3s
RMSD bond length	0.003
RMSD bond angle	0.611
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]	31.730	2.149
High resolution limit [Å]	2.070	2.070
Rmerge	0.029	0.591
Rmeas	0.041	0.836
Rpim	0.029	0.591
Number of reflections	11041	284
<I/σ(I)>	28.93	0.98
Completeness [%]	87.2	22.95
Redundancy	1.9	1.3
CC(1/2)	0.999	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M (NH4)2SO4, 0.1 M sodium cacodylate (pH = 6.5), 10% PEG 8000, 5 mM DTT