8D3S

HIV-1 Integrase Catalytic Core Domain F185H Mutant Complexed with BKC-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	2021-07-21
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5419
Spacegroup name	P 31 2 1
Unit cell lengths	72.514, 72.514, 66.205
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.560 - 1.840
R-factor	0.2467
Rwork	0.244
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nuj
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	1.921
High resolution limit [Å]	1.840	1.840
Rmerge	0.078	1.328
Rmeas	0.083
Rpim	0.028	0.690
Number of reflections	17271	240
<I/σ(I)>	14.77	0.74
Completeness [%]	83.5	13.78
Redundancy	8.8
CC(1/2)	0.999	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M ammonium sulfate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 10% PEG8000, 5 mM DTT