6U7O

HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran 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	58.921, 86.479, 45.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.410 - 1.330
R-factor	0.1391
Rwork	0.137
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.020
RMSD bond angle	2.331
Data reduction software	HKL-2000 (0.716.1)
Data scaling software	HKL-2000 (0.716.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.380
High resolution limit [Å]	1.330	2.870	1.330
Rmerge	0.061	0.045	0.749
Rmeas	0.067	0.050	0.842
Rpim	0.027	0.020	0.376
Total number of observations	324034
Number of reflections	53993	5700	5048
<I/σ(I)>	12.8
Completeness [%]	98.9	98.9	94.1
Redundancy	6	6.1	4.3
CC(1/2)		0.998	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	1.4 M sodium chloride, 0.1 M sodium acetate buffer pH 6.0