3QIH

HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-15
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	58.045, 85.424, 46.714
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.005 - 1.390
R-factor	0.1523
Rwork	0.151
R-free	0.17090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pqz
RMSD bond length	0.006
RMSD bond angle	1.209
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.410
High resolution limit [Å]	1.390	1.390
Number of reflections	47014
<I/σ(I)>	19.3	3
Completeness [%]	100.0	100
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	500mM NaCl, 100mM Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K