6NUJ

HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-19
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 31 2 1
Unit cell lengths	72.211, 72.211, 66.079
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.374 - 2.100
R-factor	0.22167265269
Rwork	0.219
R-free	0.24432
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eb2
RMSD bond length	0.002
RMSD bond angle	0.665
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]	24.374	2.174
High resolution limit [Å]	2.100	2.100
Rmerge	0.051	0.276
Rmeas	0.046	0.287
Rpim	0.012
Number of reflections	12002	1194
<I/σ(I)>	61	9.04
Completeness [%]	100.0	100
Redundancy	14.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M sodium cacodylate trihydrate, 0.1 M ammonium sulfate, 10% PEG8000