6VOE

HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	90
Detector technology	CCD
Collection date	2017-06-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	58.489, 86.241, 45.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
R-factor	0.1575
Rwork	0.158
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.012
RMSD bond angle	0.031
Data reduction software	HKL-2000 (0.714.n)
Data scaling software	HKL-2000 (0.714.n)
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	SHELX (2014-7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.056	0.495
Rmeas	0.061	0.046
Rpim	0.024	0.018
Number of reflections	54691	6110
<I/σ(I)>	28.1	3.2
Completeness [%]	94.4	66.4
Redundancy	6.1	3.8
CC(1/2)		0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	1.25 M NaCl, 0.1 M Acetate, pH 4.8