7RMJ

Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-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	2021-07-02
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	P 6
Unit cell lengths	160.023, 160.023, 57.598
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.290 - 2.270
R-factor	0.2156
Rwork	0.214
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vkv
RMSD bond length	0.003
RMSD bond angle	0.637
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	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.200	0.777
Number of reflections	39080	1866
<I/σ(I)>	9.8	1.1
Completeness [%]	99.7	95.4
Redundancy	10.1	3.4
CC(1/2)		0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.125M NaI, 4.5% Peg 3350, 6% glycerol, 0.1M sodium cacodylate pH 6.5