3GGA

HIV Protease inhibitors with pseudo-symmetric cores

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	67.080, 61.504, 87.684
Unit cell angles	90.00, 111.12, 90.00

Refinement procedure

Resolution	35.140 - 2.500
R-factor	0.22838
Rwork	0.226
R-free	0.27532
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.120
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.000
High resolution limit [Å]	2.500	2.500
Number of reflections	21850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	VAPOR DIFFUSION, HANGING DROP, temperature 297K