4DQC

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	50.963, 57.888, 61.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.340 - 1.940
R-factor	0.18392
Rwork	0.182
R-free	0.22951
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.435
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.940	4.200	1.950
Rmerge	0.073	0.031	0.395
Number of reflections	13469
<I/σ(I)>	10.4
Completeness [%]	96.3	98.8	93.5
Redundancy	6.9	6.7	6.7

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, 24-29% Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K