6VX2

HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	46.288, 46.288, 140.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.950 - 2.400
R-factor	0.22577
Rwork	0.216
R-free	0.29490
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.957
Data reduction software	Aimless
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.160	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.078	0.425
Rmeas	0.084	0.454
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, HANGING DROP		293	2.2 M ammonium sulfate, 100 mM potassium iodide