7SIA

HIV Integrase core domain in complex with inhibitor 2-[2-(2-{3-[(4-{2-[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)formamido]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	2016-10-26
Detector	ADSC QUANTUM 210
Wavelength(s)	0.956
Spacegroup name	P 43
Unit cell lengths	46.277, 46.277, 139.003
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.280 - 1.850
R-factor	0.2331
Rwork	0.229
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rq0
RMSD bond length	0.011
RMSD bond angle	1.850
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]	46.330	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.061	0.749
Rmeas	0.066	0.812
Rpim		0.307
Number of reflections	47732	1392
<I/σ(I)>	20	2.4
Completeness [%]	99.4
Redundancy	7.3
CC(1/2)	0.999	0.828

Crystallization Conditions

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