4QLH

Crystal structure of drug resistant V82S/V1082S HIV-1 Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-11-04
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	62.490, 62.490, 83.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.250 - 2.450
R-factor	0.1953
Rwork	0.192
R-free	0.25597
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lv1
RMSD bond length	0.012
RMSD bond angle	1.534
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.040	33.040	2.570
High resolution limit [Å]	2.440	3.450	2.440
Number of reflections	6182
Completeness [%]	89.2	95.3	50.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	Protein concentration - 2.2 mg/ml in Sodium Acetate buffer - 50mM Sodium Acetate and 0.1% Beta Mercaptoethanol pH 4.5 Precipitant - 0.9% Ammonium Sulphate in Phosphate Citrate buffer - 0.2M Sodium dihydrogen phosphate and 0.1M Trisodium Citrate pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K