3D20

Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	95
Detector technology	CCD
Collection date	2005-06-12
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	58.840, 86.110, 46.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.050
Rwork	0.150
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1daz
RMSD bond length	0.017
RMSD bond angle	0.037
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.090
High resolution limit [Å]	1.050	1.050
Rmerge	0.108	0.420
Number of reflections	81638
<I/σ(I)>	17.8	1.8
Completeness [%]	91.2	91.2
Redundancy	6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	0.2M SODIUM ACETATE, PHOSPHATE BUFFER, 30% AMmONIUM SULFATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K