6P9A

HIV-1 Protease multiple mutant PRS5B with Darunavir

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	2018-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	74.001, 74.001, 93.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.030 - 1.660
R-factor	0.18285
Rwork	0.181
R-free	0.21471
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.012
RMSD bond angle	1.861
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.066	0.491
Rmeas	0.076	0.565
Rpim	0.037	0.275
Number of reflections	31010	3033
<I/σ(I)>	18.1	3.2
Completeness [%]	98.5	98.4
Redundancy	4	4.1
CC(1/2)	0.999	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	292	2.2 M Ammonium Phosphate and 100 mM Tris buffer at pH 7.9.