5C24

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), 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]	80
Detector technology	CCD
Collection date	2014-08-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	162.287, 72.963, 109.183
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	43.011 - 2.600
R-factor	0.2233
Rwork	0.221
R-free	0.25800
RMSD bond length	0.003
RMSD bond angle	0.723
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (Phenix)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.011	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge		0.055	0.625
Rmeas	0.092	0.064	0.730
Rpim	0.047	0.034	0.375
Total number of observations	146748
Number of reflections	39121
<I/σ(I)>	11.3		2.571
Completeness [%]	99.5	98.1	99.1
Redundancy	3.8	3.6	3.7
CC(1/2)		0.993	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	20% v/v PEG 8000, 50 mM HEPES (pH 7.0),100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine-HCl using hanging drop vaporization