4H4O

Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), 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	2012-06-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	225.451, 69.575, 104.401
Unit cell angles	90.00, 106.21, 90.00

Refinement procedure

Resolution	41.722 - 2.900
R-factor	0.2324
Rwork	0.232
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB Code 1S9E
RMSD bond length	0.003
RMSD bond angle	0.876
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.722	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.072	0.028	0.596
Number of reflections	34778
<I/σ(I)>	10.2		2.6
Completeness [%]	99.9	98.4	99.9
Redundancy	3.8	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	20% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine-HCl, 50 mM HEPES pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K