6OPT

HIV-1 Protease NL4-3 V82F, I84V 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	2017-03-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	50.774, 57.852, 61.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.432 - 1.960
R-factor	0.1846
Rwork	0.182
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dh0
RMSD bond length	0.003
RMSD bond angle	0.663
Data scaling software	HKL-3000 (v703x)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.112
High resolution limit [Å]	1.960	1.960
Number of reflections	13103	2469
<I/σ(I)>	53.2
Completeness [%]	96.5
Redundancy	19.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	19-26% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5