6VQS

HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-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	2016-02-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.96
Spacegroup name	P 43 21 2
Unit cell lengths	46.158, 46.158, 138.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.397 - 2.380
R-factor	0.2147
Rwork	0.209
R-free	0.26880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.373
Data reduction software	Aimless
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.160	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.074	0.425
Rmeas	0.084	0.455
Rpim	0.030	0.158
Number of reflections	6539	666
<I/σ(I)>	16.9	4.7
Completeness [%]	99.9	99.6
Redundancy	7.9	7.9
CC(1/2)	0.997	0.947

Crystallization Conditions

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