3T3C

Structure of HIV PR resistant patient derived mutant (comprising 22 mutations) in complex with DRV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	57.689, 57.689, 129.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 2.100
R-factor	0.18404
Rwork	0.182
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.295
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.053	0.563
Number of reflections	13505
<I/σ(I)>	50.71	4.2
Completeness [%]	99.9	100
Redundancy	13.8	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	293	protein+inhibitor: Cpr 4mg/ml in 5mM MES ph 6.0, 1mM EDTA, 0.05% beta-mercaptoethanol, 5-molar inhibitor excess, reservoir: 50mM Na Acetate + 50mM MES pH 5.25, 0.6M Ammonium Sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 293K