8FUI

HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group

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	2019-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	58.451, 86.136, 46.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.400 - 1.250
R-factor	0.14083
Rwork	0.139
R-free	0.17555
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.012
RMSD bond angle	1.764
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (4.064)
Refinement software	REFMAC (5.8.0352)

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	0.104	0.092	0.383
Number of reflections	60036	6803	3209
<I/σ(I)>	11.8
Completeness [%]	92.1	98.9	50.1
Redundancy	5.5	6.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	1.1 M NaCl, 0.1 M Sodium Acetate, pH 5.4