4Q1W

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	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-09-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.741, 57.550, 61.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 1.850
R-factor	0.17454
Rwork	0.173
R-free	0.20634
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.342
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.220	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.064
Number of reflections	15822
<I/σ(I)>	19.3
Completeness [%]	98.6	95.2
Redundancy	6.8	5.3

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