8DCI

Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x (inhibitor-free)

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	2018-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	28.366, 81.351, 85.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.500 - 1.620
R-factor	0.1904
Rwork	0.189
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7L3S
RMSD bond length	0.012
RMSD bond angle	1.714
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.075	0.054	0.476
Rmeas	0.082	0.059	0.528
Rpim	0.034	0.025	0.224
Total number of observations	148165
Number of reflections	25357	2705	2417
<I/σ(I)>	16.5
Completeness [%]	97.9	96.5	95
Redundancy	5.8	5.3	5.3
CC(1/2)		0.996	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	Hanging-drop vapor diffusion using equal volumes of protein stock (3.9 mg/mL) and well reservoir solution. Cryoprotected in 30% glycerol. Crystallized in 0.85 M NaCl and 0.1 M sodium acetate pH 5.4