6U7P

HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	58.491, 86.097, 46.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 1.130
R-factor	0.1258
Rwork	0.125
R-free	0.14050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.025
RMSD bond angle	2.517
Data reduction software	HKL-2000 (0.716.1)
Data scaling software	HKL-2000 (0.716.1)
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.170
High resolution limit [Å]	1.130	2.430	1.130
Rmerge	0.061	0.053	0.445
Rmeas	0.066	0.058	0.564
Rpim	0.026	0.023	0.341
Total number of observations	456362
Number of reflections	79649	9081	4384
<I/σ(I)>	14.8
Completeness [%]	90.8	98.8	50.7
Redundancy	5.7	6.3	2
CC(1/2)		0.996	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	1.3 M sodium chloride, 0.1 M sodium acetate pH 6.2