3UCB

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Darunavir

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	2008-10-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	28.640, 65.667, 94.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.380
R-factor	0.165
Rwork	0.162
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ien
RMSD bond length	0.010
RMSD bond angle	0.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.870	1.430
High resolution limit [Å]	1.380	1.740	1.380
Rmerge	0.054	0.093	0.380
Number of reflections	35869
<I/σ(I)>	27.3	19.1	2.6
Completeness [%]	95.8	100	72
Redundancy	6	6.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	1.6M Sodium Chloride, 0.1M Sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K