8FA0

Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-14208, an HIV-1 gp120 antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	61.213, 66.970, 90.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.350 - 2.090
R-factor	0.2454
Rwork	0.243
R-free	0.29770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.760
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.090	5.700	2.100
Rmerge	0.161	0.081	0.939
Number of reflections	39369	1973	1386
<I/σ(I)>	7
Completeness [%]	93.7	93	66.4
Redundancy	3.5	3.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	12-14% PEG3350, 5% isopropanol, 0.1M HEPES, 7.4