7UOQ

CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-08
Detector	RAYONIX MX-300
Wavelength(s)	.98011
Spacegroup name	P 31 2 1
Unit cell lengths	71.420, 71.420, 66.654
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.482 - 1.887
R-factor	0.1825
Rwork	0.180
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.207
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.482	1.990
High resolution limit [Å]	1.887	1.887
Rmerge	0.035	0.418
Rmeas	0.046
Rpim	0.022
Number of reflections	15932	2329
<I/σ(I)>	18.2	2.7
Completeness [%]	98.4	99.5
Redundancy	4	4
CC(1/2)	0.999

Crystallization Conditions

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