5HOT

Structural Basis for Inhibitor-Induced Aggregation of HIV-1 Integrase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	95
Detector technology	CCD
Collection date	2015-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	107.060, 107.060, 243.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 4.400
Rwork	0.309
R-free	0.35760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ojr 1ex4
RMSD bond length	0.007
RMSD bond angle	1.274
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	4.450
High resolution limit [Å]	4.340	19.400	4.340
Rmerge	0.061	0.019	0.330
Rmeas	0.069	0.022	0.373
Total number of observations	27646
Number of reflections	5518	81	69
<I/σ(I)>	17.48	57.62	4.38
Completeness [%]	90.7	84.4	16.1
Redundancy	5.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294.15	30% 2-methyl-2,4 pentanediol (MPD), 0.1 M sodium citrate pH 5.6 - 6.5