7D83

Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-(2-(3-cyclohexylureido)-3,6-dimethyl-5-(5-methylchroman-6-yl)pyridin-4-yl)acetic acid

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	2013-04-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5
Spacegroup name	P 31 2 1
Unit cell lengths	72.312, 72.312, 65.845
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.620 - 2.430
R-factor	0.2263
Rwork	0.224
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lmq
RMSD bond length	0.008
RMSD bond angle	1.043
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.620	50.000	2.470
High resolution limit [Å]	2.430	6.590	2.430
Rmerge	0.083	0.044	0.560
Number of reflections	7819	432	366
<I/σ(I)>	10.8
Completeness [%]	99.8	98.6	96.8
Redundancy	6.5	6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1M Sodium cacodylate pH 6.5, 0.2M Ammonium sulfate, 1% PEG 8000, 5mM DTT