6I45

Crystal structure of I13V/I62V/V77I South African HIV-1 subtype C protease containing a D25A mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 41 21 2
Unit cell lengths	45.580, 45.580, 105.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.420 - 1.800
R-factor	0.2085
Rwork	0.206
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u71
RMSD bond length	0.008
RMSD bond angle	0.889
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.147
Number of reflections	10931	547
<I/σ(I)>	9.5	0.9
Completeness [%]	100.0	100
Redundancy	11.52
CC(1/2)		0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10 mM HEPES (pH 7.5), 300 mM NaCl, 10% (v/v) polyethylene glycol 6000