4RVI

Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519

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	RAYONIX MX-225
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	58.960, 64.730, 100.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.961 - 1.990
R-factor	0.2336
Rwork	0.231
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.247
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	33.580
High resolution limit [Å]	1.950
Rmerge	0.134
Number of reflections	28838
<I/σ(I)>	8.6
Completeness [%]	99.9
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	3M Ammonium sulfate + 0.1 M Citric acid, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K