6DH3

Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-21
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	51.299, 57.976, 62.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.162 - 1.908
R-factor	0.1759
Rwork	0.174
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ll3
RMSD bond length	0.003
RMSD bond angle	0.683
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.162	2.055
High resolution limit [Å]	1.908	1.908
Number of reflections	14540
<I/σ(I)>	13.6
Completeness [%]	96.9
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5