6EB2

HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-08
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.514
Spacegroup name	P 31 2 1
Unit cell lengths	72.097, 72.097, 66.427
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.495 - 2.493
R-factor	0.2079
Rwork	0.203
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o55
RMSD bond length	0.014
RMSD bond angle	1.362
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.493	2.493
Rpim	0.056	0.100
Number of reflections	7053
<I/σ(I)>	15.07
Completeness [%]	97.1
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1 M ammonium sulfate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 10% PEG8000, 5 mM DTT