7LQP

Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening

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	2016-08-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9775
Spacegroup name	P 43
Unit cell lengths	46.421, 46.421, 137.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.520 - 2.070
R-factor	0.196
Rwork	0.179
R-free	0.23860
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.755
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.165	0.726
Rpim	0.078	0.352
Number of reflections	17645	1300
<I/σ(I)>	7.6	2.1
Completeness [%]	99.5
Redundancy	5.5
CC(1/2)	0.992	0.613

Crystallization Conditions

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