3AVI

Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.96
Spacegroup name	P 31
Unit cell lengths	70.995, 70.995, 66.996
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.480 - 1.700
R-factor	0.1603
Rwork	0.159
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.326
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0062)

Data quality characteristics

	Overall
Low resolution limit [Å]	67.000
High resolution limit [Å]	1.700
Number of reflections	41556

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40mM Tris pH 8.0, 250mM NaCl, 30mM MgCl2, 5mM DTT, 1.6-2.0M ammonium sulfate, 100mM sodium acetate buffer pH 5.0-5.5, vapor diffusion, sitting drop, temperature 293K