7RJ2

Co-crystal structure of lenacapavir bound to Q67H/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	2020-10-17
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	P 6
Unit cell lengths	92.183, 92.183, 57.965
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.920 - 2.320
R-factor	0.2011
Rwork	0.199
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.006
RMSD bond angle	0.924
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]	46.910	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.048	0.265
Number of reflections	12256	2373
<I/σ(I)>	16.5	3
Completeness [%]	99.8	99.9
Redundancy	2	2
CC(1/2)	0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.425M NaI, 6% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5