6W6Q

WT HTLV-1 Protease in Complex with Darunavir (DRV)

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	2019-03-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.07812
Spacegroup name	P 63 2 2
Unit cell lengths	78.499, 78.499, 160.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.052 - 2.100
R-factor	0.2308
Rwork	0.229
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsj
RMSD bond length	0.006
RMSD bond angle	0.907
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.100	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.094	1.996
Rpim	0.034	0.676
Number of reflections	17823	16621
<I/σ(I)>	12.61	1.16
Completeness [%]	99.8
Redundancy	9.1
CC(1/2)	0.998	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	39-41% (v/v) PEG 300, 0.1M Phosphate/Citrate Buffer pH 4.2