6VCE

HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a 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]	90
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	58.904, 86.207, 46.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.480 - 1.180
R-factor	0.1365
Rwork	0.136
R-free	0.15530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.021
RMSD bond angle	2.559
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	1.220
High resolution limit [Å]	1.180	2.540	1.180
Rmerge	0.082	0.069	0.358
Rmeas	0.090	0.075	0.441
Rpim	0.035	0.030	0.251
Total number of observations	403399
Number of reflections	72509	8076	4238
<I/σ(I)>	12.2
Completeness [%]	93.6	99.3	55.5
Redundancy	5.6	6.3	2.1
CC(1/2)		0.995	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	1.8 M sodium chloride, 0.1 M sodium acetate pH 6.2; Starting protein concentration was 4.2 mg/mL and inhibitors were complexed at 5:1 molar ratio