8W37

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	2020-03-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9774
Spacegroup name	H 3 2
Unit cell lengths	44.678, 44.678, 219.048
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.100 - 2.070
R-factor	0.2609
Rwork	0.261
R-free	0.26780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.796
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]	38.100	2.610
High resolution limit [Å]	2.070	2.070
Rmerge	0.154	1.102
Number of reflections	5501	2673
<I/σ(I)>	11.23	2.81
Completeness [%]	99.5	99.51
Redundancy	18	18.2
CC(1/2)	1.000	0.981

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