6EB1

HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]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	2017-11-07
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.514
Spacegroup name	P 31 2 1
Unit cell lengths	72.338, 72.338, 66.619
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.638 - 2.200
R-factor	0.2081
Rwork	0.204
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o55
RMSD bond length	0.009
RMSD bond angle	1.030
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	2.140
High resolution limit [Å]	2.140	2.140
Rpim	0.060	0.315
Number of reflections	19777
<I/σ(I)>	19.9
Completeness [%]	99.5
Redundancy	3.8

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