8W32

Structure and interactions of HIV-1 gp41 CHR-NHR reverse hairpin constructs reveal molecular determinants of antiviral activity

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	PIXEL
Collection date	2019-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97741
Spacegroup name	H 3 2
Unit cell lengths	45.057, 45.057, 219.846
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.770 - 1.720
R-factor	0.2547
Rwork	0.253
R-free	0.29020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.441
Data reduction software	xia2 (0.5.653-g9f819c0c-dials-1.11)
Data scaling software	xia2 (0.5.653-g9f819c0c-dials-1.11)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.770	1.970
High resolution limit [Å]	1.719	1.719
Rmerge	0.073	1.065
Number of reflections	17731	5893
<I/σ(I)>	9.21	1.17
Completeness [%]	99.5	99.14
Redundancy	5	4.9
CC(1/2)	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	293	0.1M lithium sulfate, 0.1M sodium citrate trihydrate at pH 6.4 and 25% PEG-1500