6OOT

HIV-1 Protease NL4-3 L89V, L90M Mutant in complex with darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 61
Unit cell lengths	62.203, 62.203, 82.899
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.170 - 1.822
R-factor	0.1969
Rwork	0.192
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dgx
RMSD bond length	0.002
RMSD bond angle	0.603
Data scaling software	HKL-2000 (v717)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.938
High resolution limit [Å]	1.820	1.824
Number of reflections	15901	2491
<I/σ(I)>	33.6
Completeness [%]	97.4
Redundancy	16.2

Crystallization Conditions

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