4RW8

Crystal Structure of HIV-1 Reverse Transcriptase 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	2013-03-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	224.820, 69.048, 104.337
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	36.597 - 2.878
R-factor	0.2445
Rwork	0.242
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rw6
RMSD bond length	0.003
RMSD bond angle	0.730
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	2.860
High resolution limit [Å]	2.810	7.620	2.810
Number of reflections	37560
<I/σ(I)>	9.6
Completeness [%]	99.3	93.7	92
Redundancy	3.7	3.5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	18% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K