7TO5

HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1]

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	2021-06-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	58.943, 86.138, 46.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.340 - 1.130
R-factor	0.1236
Rwork	0.123
R-free	0.14220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.023
RMSD bond angle	2.701
Data reduction software	HKL-2000 (719.2)
Data scaling software	HKL-2000 (719.2)
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	REFMAC (5.8.0267)

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	0.060	0.052	0.410
Rmeas	0.063	0.054	0.482
Rpim	0.018	0.015	0.248
Total number of observations	712602
Number of reflections	80849	9240	4530
<I/σ(I)>	24.5
Completeness [%]	91.6	99.9	52.1
Redundancy	8.8	12.4	3.4
CC(1/2)		0.997	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.5 M NaCl, 0.1M Sodium Acetate, pH 6.0