5HRS

HIV Integrase Catalytic Domain containing F185K + A124N + T125A 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	2012-04-24
Detector	RAYONIX MX-225
Wavelength(s)	1.0781
Spacegroup name	P 31 2 1
Unit cell lengths	72.517, 72.517, 65.693
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.860 - 1.860
R-factor	0.1999
Rwork	0.199
R-free	0.21550
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	BUSTER-TNT (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	0.053	0.039	0.610
Total number of observations	137683
Number of reflections	18851
<I/σ(I)>	16.2
Completeness [%]	99.8	98.6	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 Ammonium sulfate , 0.1M Cacodylate pH 6.5, 7.5% PEG8K, 5mM MgCl2, 5mM MnCl2, and 5mM DTT Ligand dissolved at 375mM in DMSO and added to cryo buffer @5% overnight Cryo buffer contains well buffer plus 30% ethylene glycol