3QBF

HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based 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	2010-06-24
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	58.200, 86.140, 46.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.569 - 1.450
R-factor	0.1788
Rwork	0.177
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pqz
RMSD bond length	0.007
RMSD bond angle	1.153
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]	30.000	1.480
High resolution limit [Å]	1.450	1.450
Number of reflections	41616
<I/σ(I)>	23.2	4.8
Completeness [%]	100.0	100
Redundancy	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	700mM NaCl, 0.1M Na citrate, 100mM DTT, 3mM NaN3, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K