8CI7

Apo-crystal structure of a wild-type South African HIV-1 subtype C protease at 2.4 angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER IMUS 3.0 MICROFOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-26
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	46.600, 46.600, 102.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.390 - 2.400
R-factor	0.2059
Rwork	0.203
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.563
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.390	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.138
Rmeas	0.175
Rpim	0.106
Number of reflections	4659	433
<I/σ(I)>	9.7
Completeness [%]	97.2
Redundancy	4.5
CC(1/2)	0.991	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	5 mg/mL of wild-type South African HIV-1 subtype C protease in 10 mM of sodium acetate at pH 5 with the crystallization condition consisting of 0.1 M of bis-Tris at pH 6.5 and 3.0 M of NaCl