4RW4

Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), 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	2013-03-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	163.672, 74.063, 108.413
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	35.523 - 2.674
R-factor	0.2333
Rwork	0.231
R-free	0.27770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB Code: 4H4M
RMSD bond length	0.003
RMSD bond angle	0.726
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.680
High resolution limit [Å]	2.630	2.630
Number of reflections	37152
<I/σ(I)>	31.7	2.1
Completeness [%]	99.6	99.8
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid (pH 7.0), VAPOR DIFFUSION, HANGING DROP, temperature 277K