6WE7

HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	46.111, 46.111, 140.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.800 - 2.280
R-factor	0.22511
Rwork	0.218
R-free	0.29360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.932
Data reduction software	Aimless
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	2.350
High resolution limit [Å]	2.280	2.280
Rmerge	0.079	0.703
Rmeas	0.082	0.724
Rpim	0.020	0.174
Number of reflections	7524	652
<I/σ(I)>	34	4.9
Completeness [%]	99.7	96.7
Redundancy	16.5	16.7
CC(1/2)	1.000	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.2 M ammonium sulfate, 100 mM potassium iodide