9ARN

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	2022-03-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00003
Spacegroup name	H 3 2
Unit cell lengths	44.783, 44.783, 220.058
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.190 - 1.410
R-factor	0.2573
Rwork	0.256
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.726
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 (dev_5246)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.190	1.500
High resolution limit [Å]	1.410	1.410
Rmerge	0.046	1.368
Number of reflections	18490	2999
<I/σ(I)>	8.71	0.11
Completeness [%]	92.1	53.02
Redundancy	8.2	6
CC(1/2)	1.000	0.640

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