7TO6

HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	58.732, 86.238, 45.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.210
R-factor	0.1588
Rwork	0.157
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.013
RMSD bond angle	0.033
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	SHELX (2014)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.250
High resolution limit [Å]	1.210	1.210
Rmerge	0.062	0.485
Rmeas	0.068	0.546
Rpim	0.028	0.243
Number of reflections	68335	5048
<I/σ(I)>	22.9	2.9
Completeness [%]	95.3	71.4
Redundancy	5.9	4.4
CC(1/2)		0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1.3 M NaCl, 0.1 Acetate, pH 4.6