6WC8

HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic 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	2016-06-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9527
Spacegroup name	P 43 21 2
Unit cell lengths	46.231, 46.231, 139.328
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.880 - 1.880
R-factor	0.24165
Rwork	0.238
R-free	0.27817
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	2.121
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]	46.440	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.055	0.484
Rmeas	0.057	0.499
Rpim	0.014	0.121
Number of reflections	12966	617
<I/σ(I)>	39.4	6.6
Completeness [%]	98.4	75
Redundancy	16.4	15
CC(1/2)	1.000	0.969

Crystallization Conditions

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