7SNN

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-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-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	2021-07-02
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 6
Unit cell lengths	92.272, 92.272, 57.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.070 - 2.370
R-factor	0.2125
Rwork	0.211
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.002
RMSD bond angle	0.440
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.410
High resolution limit [Å]	2.370	2.370
Rmerge	0.175	0.411
Number of reflections	11491	544
<I/σ(I)>	13.3	1.9
Completeness [%]	99.7	95.8
Redundancy	8.9	2.7
CC(1/2)		0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.275M NaI, 7.5% peg 3350, 6% glycerol, 0.1M sodium cacodylate trihydrate pH 6.5