6O54

Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N)

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	CCD
Collection date	2017-02-11
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	49.645, 49.645, 86.703
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.550 - 1.210
R-factor	0.14854
Rwork	0.148
R-free	0.16411
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t2e
RMSD bond length	0.020
RMSD bond angle	2.007
Data reduction software	HKL-2000 (0.98.712)
Data scaling software	HKL-2000 (0.98.712)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.250
High resolution limit [Å]	1.210	1.210
Rmerge	0.071	0.425
Rpim	0.035	0.318
Number of reflections	35459	1956
<I/σ(I)>	18.7	2
Completeness [%]	91.9	52.1
Redundancy	5	2.1
CC(1/2)		0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	1.95 M sodium chloride, 0.1 M Bis-Tris, pH 7.5