6DGX

Crystal structure of HIV-1 Protease NL4-3 WT 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	2016-06-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	51.005, 58.298, 61.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.469 - 2.001
R-factor	0.1936
Rwork	0.192
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ll3
RMSD bond length	0.003
RMSD bond angle	0.590
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]	26.469	2.155
High resolution limit [Å]	2.001	2.001
Number of reflections	12758
<I/σ(I)>	17.5
Completeness [%]	98.1
Redundancy	6.6

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