4E1N

Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-08-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	71.712, 71.712, 64.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.373 - 2.000
R-factor	0.2428
Rwork	0.240
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1itg
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.059	0.505
Number of reflections	13300
<I/σ(I)>	9.5	1.9
Completeness [%]	99.4	100
Redundancy	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	8% PEG 8000, 100mM NaCacodylate, 200mM ammonium sulfate, 5mM DTT, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K