4Q1Y

Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9002
Spacegroup name	P 21 21 21
Unit cell lengths	50.813, 58.225, 61.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.250 - 1.500
R-factor	0.1838
Rwork	0.183
R-free	0.20737
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.497
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.250	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.048
Number of reflections	29633
<I/σ(I)>	16.8
Completeness [%]	98.8	96.7
Redundancy	6.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	126mM Phosphate buffer, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K