3UF3

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	44.343, 45.848, 103.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.630
R-factor	0.189
Rwork	0.188
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ien
RMSD bond length	0.030
RMSD bond angle	2.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.240	1.710
High resolution limit [Å]	1.630	2.080	1.650
Rmerge	0.051	0.121	0.418
Number of reflections	23931
<I/σ(I)>	31.9	17.1	2.3
Completeness [%]	93.9	100	61.7
Redundancy	6.5	7.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.9M Sodium Chloride, 0.1M Yttrium Chloride, 0.1M Sodium Acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K