2Q64

HIV-1 PR mutant in complex with nelfinavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	62.168, 62.168, 82.179
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.1828
Rwork	0.179
R-free	0.25772
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8g
RMSD bond length	0.012
RMSD bond angle	1.431
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.090	0.422
Number of reflections	6313
<I/σ(I)>	7	1.8
Completeness [%]	100.0	100
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K