8STQ

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor

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	161.285, 73.845, 107.256
Unit cell angles	90.00, 99.71, 90.00

Refinement procedure

Resolution	35.242 - 2.955
R-factor	0.2299
Rwork	0.226
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.724
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.104	0.068	0.467
Total number of observations	92061
Number of reflections	25599	1125	1110
<I/σ(I)>	10.7
Completeness [%]	97.6	82.1	87.5
Redundancy	3.6	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	50 mM MES pH 7.0, 20% PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine