6W42

HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-03-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	46.180, 46.180, 139.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.780 - 2.260
R-factor	0.21406
Rwork	0.208
R-free	0.25932
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.915
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]	32.760	2.330
High resolution limit [Å]	2.260	2.260
Rmerge	0.050	0.181
Rmeas	0.057	0.207
Rpim	0.027	0.100
Number of reflections	7718	698
<I/σ(I)>	15.3	7.1
Completeness [%]	100.0
Redundancy	4.4
CC(1/2)	0.998	0.987

Crystallization Conditions

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