4RW9

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), 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]	77
Detector technology	CCD
Collection date	2013-06-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	161.416, 74.026, 108.102
Unit cell angles	90.00, 99.69, 90.00

Refinement procedure

Resolution	34.806 - 2.986
R-factor	0.2342
Rwork	0.232
R-free	0.28040
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB Code: 2ZD1
RMSD bond length	0.003
RMSD bond angle	0.711
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.030
High resolution limit [Å]	2.980	8.080	2.980
Number of reflections	24980
<I/σ(I)>	24.9	0.085	0.566
Completeness [%]	97.1	79.2	98.7
Redundancy	3.7	3.3	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 6.0 , VAPOR DIFFUSION, HANGING DROP, temperature 277K