4DQE

Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV

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	2009-03-03
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	51.241, 58.473, 61.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.460 - 1.300
R-factor	0.20436
Rwork	0.204
R-free	0.21873
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.362
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.076	0.062	0.351
Number of reflections	42908
<I/σ(I)>	18.4
Completeness [%]	92.4	74.6	91.9
Redundancy	7.7	6.3	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	126mM Phosphate buffer, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K