8F0F

HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group

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	2019-12-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	58.419, 86.235, 46.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.720 - 1.290
R-factor	0.1331
Rwork	0.132
R-free	0.16260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vod
RMSD bond length	0.013
RMSD bond angle	1.926
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (4.064 Datablock id: mmcif_pdbx.dic)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.340
High resolution limit [Å]	1.290	2.780	1.290
Rmerge	0.052	0.032	0.639
Rmeas	0.057	0.035	0.739
Rpim	0.021	0.013	0.358
Total number of observations	382089
Number of reflections	56469	6199	4077
<I/σ(I)>	14.5
Completeness [%]	95.4	99.4	69.8
Redundancy	6.8	7	3.6
CC(1/2)		0.997	0.704

Crystallization Conditions

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