5TW3

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), 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	224.445, 69.469, 104.547
Unit cell angles	90.00, 106.04, 90.00

Refinement procedure

Resolution	41.375 - 2.853
R-factor	0.2292
Rwork	0.227
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4we1
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	HKL-2000 (706e)
Data scaling software	HKL-2000 (706e)
Phasing software	PHASER (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.375	50.000	2.900
High resolution limit [Å]	2.850	7.730	2.850
Rmerge	0.069	0.028	0.510
Rmeas	0.081
Rpim	0.041
Total number of observations	137490
Number of reflections	36173
<I/σ(I)>	9.9
Completeness [%]	99.4	98.3	99
Redundancy	3.8	3.6	3.8
CC(1/2)		0.997	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM MES pH 6.0, 18% PEG 8,000, 100 mM ammonium sulfate, 15 mM magnesium sulfate, and 5 mM spermine