7RJ4

Co-crystal structure of lenacapavir bound to N74D mutant of disulfide stabilized HIV-1 CA hexamer

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	2020-12-20
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	P 6
Unit cell lengths	159.089, 159.089, 56.984
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.320 - 3.320
R-factor	0.2804
Rwork	0.278
R-free	0.33070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.003
RMSD bond angle	0.704
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.320	3.590
High resolution limit [Å]	3.320	3.320
Number of reflections	12427	2530
<I/σ(I)>	3.1	0.7
Completeness [%]	99.9
Redundancy	8.8
CC(1/2)	0.963	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.05M NaI, 3% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5