6VOD

HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the 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	2019-12-11
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	58.784, 86.209, 46.015
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 1.250
R-factor	0.1604
Rwork	0.159
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.020
RMSD bond angle	2.313
Data reduction software	HKL-2000 (0.719.2)
Data scaling software	HKL-2000 (0.720)
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.079	0.069	0.518
Rmeas	0.086	0.077	0.611
Rpim	0.034	0.033	0.312
Number of reflections	58388	6720	3202
<I/σ(I)>	15.9
Completeness [%]	89.4	97.7	49.9
Redundancy	6.4	6.5	3.2
CC(1/2)		0.969	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.65M NaCl, 0.1M Sodeum acetate pH 6.0