9ARP

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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00001
Spacegroup name	H 3 2
Unit cell lengths	45.637, 45.637, 401.995
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.670 - 2.040
R-factor	0.3236
Rwork	0.321
R-free	0.36950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.308
Data reduction software	xia2 (3.8.6)
Data scaling software	xia2 (3.8.6)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (dev_5246)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.670	2.240
High resolution limit [Å]	2.040	2.040
Rmerge		1.997
Number of reflections	6708	584
<I/σ(I)>	2.85	0.13
Completeness [%]	96.9
Redundancy	17.9
CC(1/2)	0.998	0.257

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	200mM ammonium sulfate, 100mM sodium acetate, 25% w/v PEG 4000 at pH 4.6