4GB2

HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine 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	2011-10-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	58.661, 86.637, 45.892
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.714 - 1.788
R-factor	0.1757
Rwork	0.173
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qnn
RMSD bond length	0.009
RMSD bond angle	1.440
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.830
High resolution limit [Å]	1.780	1.780
Number of reflections	22404
<I/σ(I)>	29.4	3.3
Completeness [%]	98.6	97.5
Redundancy	4.6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	100mM sodium citrate, 3 mM NaN3, 100 mM DTT, 1150 mM NaCl, pH 5.5, VAPOR, DIFFUSION, SITTING DROP, temperature 291K, VAPOR DIFFUSION, SITTING DROP