7U2U

CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	71.421, 71.421, 67.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.490 - 1.839
R-factor	0.2033
Rwork	0.203
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6um8
RMSD bond length	0.008
RMSD bond angle	0.840
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (17-DEC-2019))

Data quality characteristics

	Overall
Low resolution limit [Å]	61.850
High resolution limit [Å]	1.839
Rmerge	0.051
Number of reflections	17638
<I/σ(I)>	21.6
Completeness [%]	100.0
Redundancy	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2-0.18M Ammonium Sulfate, 100mM Na acetate pH 4.6-5.0