6X4B

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-5-fluoro-8-methyl-2-naphthonitrile (JLJ655), 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	2015-10-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	221.253, 67.396, 102.907
Unit cell angles	90.00, 107.77, 90.00

Refinement procedure

Resolution	41.423 - 2.500
R-factor	0.2265
Rwork	0.225
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ter
RMSD bond length	0.003
RMSD bond angle	0.681
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.089	0.052	0.520
Rmeas	0.104	0.062	0.607
Rpim	0.054	0.032	0.310
Total number of observations	189646
Number of reflections	50178	2564	2449
<I/σ(I)>	10.9
Completeness [%]	99.9	98.1	100
Redundancy	3.8	3.6	3.8
CC(1/2)		0.989	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	50 mM imidazole pH 6.5, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine