6LMI

Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-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	2012-04-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	71.926, 71.926, 65.798
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.1996
Rwork	0.197
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lpt
RMSD bond length	0.010
RMSD bond angle	1.355
Data reduction software	Coot
Data scaling software	HKL-2000
Phasing software	MOLREP (10.2.31)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.098	0.031	0.574
Total number of observations	28954
Number of reflections	6189	305	320
<I/σ(I)>	8.9
Completeness [%]	86.6	74.6	90.9
Redundancy	4.7	4.8	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1M Sodium cacodylate pH6.5, 0.32M Ammonium sulfate, 9% PEG 8000, 5mM DTT