5C25

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	162.554, 72.969, 109.479
Unit cell angles	90.00, 100.66, 90.00

Refinement procedure

Resolution	43.458 - 2.841
R-factor	0.2185
Rwork	0.216
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zd1
RMSD bond length	0.002
RMSD bond angle	0.552
Data reduction software	XDS (March 1, 2015)
Data scaling software	XDS (March 1, 2015)
Phasing software	PHASER (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.010
High resolution limit [Å]	2.840	2.840
Rmerge		0.459
Number of reflections	29671
<I/σ(I)>	14.61	2.95
Completeness [%]	98.9	95.7
Redundancy	3.7	3.46

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	14% PEG 8000, 100 mM Ammonium sulfate, 15 mM magnesium sulfate, 5 mM spermine, 15 mM HEPES pH 7.0