5HRP

HIV Integrase Catalytic Domain containing F185K + A124T 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	72.817, 72.817, 65.867
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.170 - 1.810
R-factor	0.1969
Rwork	0.196
R-free	0.22390
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.061	0.045	0.591
Total number of observations	151487
Number of reflections	20804
<I/σ(I)>	15.6
Completeness [%]	99.9	99.3	100
Redundancy	7.3	6.9	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	Apo crystals grown in 0.1M Ammonium Sulfate, 0.1M Cacidylate pH 6.5, 7.5% Peg8K, 5mM each of MgCl2 MnCl2, DTT 375mM compound in DMSO was added to crystal cryo buffer (20:1) and soaked overnight cryo contained the above with the addition of 30% ethylene glycol