3UHL

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with p2-NC substrate analog

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	IMAGE PLATE
Collection date	2008-10-08
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.8
Spacegroup name	P 43 21 2
Unit cell lengths	63.789, 63.789, 213.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.520 - 2.200
R-factor	0.23114
Rwork	0.224
R-free	0.29298
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aod
RMSD bond length	0.019
RMSD bond angle	1.904
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	2.990	2.280
High resolution limit [Å]	2.200	2.770	2.200
Rmerge	0.071	0.125	0.282
Number of reflections	23454
<I/σ(I)>	24.7
Completeness [%]	99.6	100	98.2
Redundancy	6.7	7.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.9M Ammonium Sulfate, 0.1M Sodium Citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K