4RW6

Crystal Structure of HIV-1 Reverse Transcriptase (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	2013-06-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	161.325, 73.939, 107.601
Unit cell angles	90.00, 99.76, 90.00

Refinement procedure

Resolution	43.075 - 2.631
R-factor	0.2363
Rwork	0.234
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code: 4H4M
RMSD bond length	0.003
RMSD bond angle	0.726
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.680
High resolution limit [Å]	2.630	7.130	2.630
Rmerge		0.034	0.543
Number of reflections	37152
<I/σ(I)>	31.7
Completeness [%]	99.6	92.7	99.8
Redundancy	3.8	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	16-20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 6.0-6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K