4KKO

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	77
Detector technology	PIXEL
Collection date	2012-11-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.100
Spacegroup name	C 1 2 1
Unit cell lengths	162.584, 73.886, 109.416
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	48.845 - 2.890
R-factor	0.2457
Rwork	0.246
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code: 2ZD1
RMSD bond length	0.003
RMSD bond angle	0.788
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.845	50.000	2.950
High resolution limit [Å]	2.890	7.860	2.900
Rmerge	0.192	0.176	0.470
Number of reflections	28706
<I/σ(I)>	6
Completeness [%]	100.0	100	100
Redundancy	3.4	3.3	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	17.5% (w/v) PEG 8000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, and 50 mM citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K