7RHN

Co-crystal structure of Q67H mutant of disulfide stabilized HIV-1 CA hexamer and lenacapavir

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	89.730, 89.730, 56.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.480 - 2.460
R-factor	0.2439
Rwork	0.242
R-free	0.28840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.003
RMSD bond angle	0.690
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]	45.480	2.560
High resolution limit [Å]	2.460	2.460
Rmerge	0.200	1.400
Number of reflections	9492	1063
<I/σ(I)>	12.6	1.6
Completeness [%]	100.0
Redundancy	11.2
CC(1/2)	0.997	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.35M NaI, 4% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5