6V2F

Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-10
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9762
Spacegroup name	P 3
Unit cell lengths	158.301, 158.301, 55.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.920 - 2.000
R-factor	0.2095
Rwork	0.209
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h47
RMSD bond length	0.004
RMSD bond angle	0.637
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.920	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.119	0.795
Rmeas	0.132	0.905
Rpim	0.058	0.427
Number of reflections	105922	10274
<I/σ(I)>	18.8	1.94
Completeness [%]	98.7	90.82
Redundancy	5.2	4.3
CC(1/2)		0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	298	12% PEG 3350, 0.2 M sodium thiocyanate, 0.1 M sodium cacodylate, pH 6.7