6LMQ

Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-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	2012-07-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	71.885, 71.885, 65.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.250 - 2.100
R-factor	0.2132
Rwork	0.212
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lpt
RMSD bond length	0.026
RMSD bond angle	2.111
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (10.2.31)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.250	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.064	0.029	0.544
Number of reflections	11752	618	580
<I/σ(I)>	13.7
Completeness [%]	99.5	94.2	99.8
Redundancy	5.1	4.9	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1M Sodium cacodylate pH6.5, 0.206M Ammonium sulfate, 1% PEG 8000, 5mM DTT