6VKA

HIV Integrase Core domain (IN) in complex with dimer-spanning ligand

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	2016-06-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.96
Spacegroup name	P 43
Unit cell lengths	46.302, 46.302, 138.051
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.302 - 1.863
R-factor	0.163
Rwork	0.145
R-free	0.21220
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.511
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.340	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.083	0.767
Rmeas	0.088	0.816
Rpim	0.030	0.277
Number of reflections	23848	2344
<I/σ(I)>	23.57	3.03
Completeness [%]	98.6	96.58
Redundancy	8.6	8.4
CC(1/2)	0.990	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	2.2 M ammonium sulfate, 200 mM potassium iodide