8F9Z

Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-14204, 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	2017-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	65.196, 67.592, 87.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.440 - 1.940
R-factor	0.1843
Rwork	0.183
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.767
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.095	0.063	0.821
Total number of observations	123759
Number of reflections	29019	1485	1148
<I/σ(I)>	6.9
Completeness [%]	92.2	85.8	74.1
Redundancy	4.3	3.3	3.1

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