7L2Y

HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid

This is a non-PDB format compatible entry.

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	2015-08-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 43 21 2
Unit cell lengths	45.980, 45.980, 138.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.620 - 1.982
Rwork	0.209
R-free	0.24940
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.635
Data reduction software	Aimless
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.620	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.147	1.322
Rmeas	0.159
Rpim	0.059	0.514
Number of reflections	11041	758
<I/σ(I)>	9.6	2.5
Completeness [%]	99.9
Redundancy	7.2
CC(1/2)	0.995	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	2.2 M ammonium sulfate, 100 mM potassium iodide