6W6S

WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6)

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	76.566, 76.566, 157.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.126 - 2.290
R-factor	0.2677
Rwork	0.266
R-free	0.30560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsj
RMSD bond length	0.007
RMSD bond angle	0.882
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.126	2.372
High resolution limit [Å]	2.290	2.290
Rpim	0.087	1.360
Number of reflections	114508	11155
<I/σ(I)>	5.9	0.93
Completeness [%]	99.8
Redundancy	8.8
CC(1/2)	0.993	0.145

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