3IRX

Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	93
Detector technology	CCD
Collection date	2007-06-17
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97770
Spacegroup name	C 1 2 1
Unit cell lengths	164.639, 75.385, 110.662
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	50.000 - 2.800
Rwork	0.236
R-free	0.28940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zd1
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.800	2.800
Rmerge	0.091	0.368
Number of reflections	28872
<I/σ(I)>	10.1	1.8
Completeness [%]	87.2	92.6
Redundancy	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	50 mM immidazole pH 6.4, 10% PEG 8000, 100 mM ammonium sulfate, 10 mM spermine and 30 mM magnesium sulfate. , VAPOR DIFFUSION, HANGING DROP, temperature 277K