3IS9

Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	93
Detector technology	CCD
Collection date	2006-05-27
Detector	ADSC QUANTUM 270
Wavelength(s)	.916
Spacegroup name	C 1 2 1
Unit cell lengths	162.816, 73.727, 108.692
Unit cell angles	90.00, 99.55, 90.00

Refinement procedure

Resolution	40.000 - 2.550
R-factor	0.2503
Rwork	0.250
R-free	0.28200
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]	40.000
High resolution limit [Å]	2.550	2.550
Rmerge	0.086	0.512
Number of reflections	41074
<I/σ(I)>	18.3	3
Completeness [%]	98.6
Redundancy	11.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.4	277	11% PEG8000, 15 mM MgSO4, 10 mM Spermine, 100 mM Ammonium sulphate, 50 mM imidazole pH 6.4., temperature 277K