3D1Y

Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA

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	2007-06-13
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	58.720, 85.940, 46.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.050
Rwork	0.150
R-free	0.17360
Structure solution method	AB INITIO
RMSD bond length	0.017
RMSD bond angle	0.033
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
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	0.100	0.420
Number of reflections	83460
<I/σ(I)>	16.8	2.5
Completeness [%]	82.5	92.5
Redundancy	8.3	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	295	SODIUM ACETATE BUFFER, 1M NaCl, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K