5HRR

HIV Integrase Catalytic Domain containing F185K + A124N + T125S mutations complexed with GSK0002

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-12
Detector	RAYONIX MX-225
Wavelength(s)	1.0781
Spacegroup name	P 31 2 1
Unit cell lengths	72.599, 72.599, 65.716
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.730 - 1.880
R-factor	0.1958
Rwork	0.195
R-free	0.23530
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.036	0.019	0.654
Total number of observations	138011
Number of reflections	18964
<I/σ(I)>	16
Completeness [%]	99.9	99	100
Redundancy	7.3	6.9	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	crystals grown in 0.1M Amm Sulfate, 0.1M cacodylate pH 6.5, 7.5% Peg8K, 5mM MgCl2, 5mM MnCl2, 5mM DTT Ligand dissolved in DMSO at 375mM and added to cryo buffer for overnight soak (5%)