3LZU

Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease Inhibitor Darunavir.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90
Spacegroup name	P 61
Unit cell lengths	61.878, 61.878, 82.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.610 - 1.760
R-factor	0.198
Rwork	0.196
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tsu
RMSD bond length	0.009
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.610	50.000	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.041	0.027	0.401
<I/σ(I)>	19.6
Completeness [%]	97.4	96.1	79.4
Redundancy	4.6	4.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 18-33% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K