7L23

HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic 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	2015-03-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	46.270, 46.270, 138.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.700 - 2.260
R-factor	0.22265
Rwork	0.216
R-free	0.27955
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqa
RMSD bond length	0.009
RMSD bond angle	1.532
Data reduction software	d*TREK
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.680	2.330
High resolution limit [Å]	2.260	2.260
Rmerge	0.041	0.198
Rmeas	0.046	0.222
Rpim	0.020	0.100
Number of reflections	7697	690
<I/σ(I)>	18.1
Completeness [%]	99.8	99.6
Redundancy	4.8	4.7
CC(1/2)	0.999	0.989

Crystallization Conditions

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