4NJS

Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.632, 57.995, 88.111
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	35.370 - 1.800
R-factor	0.1839
Rwork	0.182
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.160
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.370	1.845
High resolution limit [Å]	1.800	1.800
Rmerge	0.090	0.090
Number of reflections	41155
<I/σ(I)>		23.1
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	1.6 M ammonium sulfate (precipitant), 0.1 M citric acid (buffer), pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K