7MAI

HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	51.051, 58.091, 61.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.330 - 1.790
R-factor	0.1999
Rwork	0.198
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dgx
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.330	1.850
High resolution limit [Å]	1.790	1.790
Rmerge	0.079	0.969
Number of reflections	17471	1622
<I/σ(I)>	15.5
Completeness [%]	97.5	91.8
Redundancy	7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5