4WE1

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	80
Detector technology	CCD
Collection date	2013-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	220.271, 67.218, 102.483
Unit cell angles	90.00, 108.08, 90.00

Refinement procedure

Resolution	38.765 - 2.491
R-factor	0.2402
Rwork	0.238
R-free	0.28660
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB Code:4MFB
RMSD bond length	0.003
RMSD bond angle	0.858
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.530
High resolution limit [Å]	2.490	6.750	2.490
Rmerge		0.043	0.373
Total number of observations	181376
Number of reflections	49497
<I/σ(I)>	15.7		2.97
Completeness [%]	98.9	96.8	89.7
Redundancy	3.7	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	18% w/v PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 50 mM Imidazole (pH 6.5), and 5 mM spermine-HCl