7RQ0

HIV Integrase CORE domain in complex with 2-{2-[2-(3-{[4-(2-{[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic 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	2016-11-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43
Unit cell lengths	46.417, 46.417, 138.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.540 - 1.950
R-factor	0.2338
Rwork	0.230
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l3v
RMSD bond length	0.011
RMSD bond angle	2.033
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.065
Rpim		0.239
Number of reflections	41174	1409
<I/σ(I)>	23.9
Completeness [%]	99.5
Redundancy	7.3
CC(1/2)	0.999	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.2 M ammonium sulfate, pH 7.0, 100 mM potassium iodide