4NJU

Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	45.350, 57.540, 86.700
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	34.620 - 1.800
R-factor	0.1859
Rwork	0.184
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.185
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.624	1.842
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	0.089
Number of reflections	41189
<I/σ(I)>		10.1
Redundancy		4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2.4 M ammonium sulfate (precipitant), 0.1 M HEPES (buffer), pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K