7SNL

Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide

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	2019-12-09
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 6
Unit cell lengths	92.260, 92.260, 57.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.930 - 2.390
R-factor	0.2436
Rwork	0.243
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.003
RMSD bond angle	0.518
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.930	2.480
High resolution limit [Å]	2.390	2.390
Rmerge	0.090	0.628
Number of reflections	11261	1120
<I/σ(I)>	9.2	1.3
Completeness [%]	99.8	99.7
Redundancy	2	2
CC(1/2)	0.993	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.2M NaI, 9% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5